ibrutinib (Q5984881)

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chemical compound
  • Imbruvica®
  • PCI-32765
  • PCI 32765
  • PCI32765
  • Ibrutinib
  • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Language Label Description Also known as
English
ibrutinib
chemical compound
  • Imbruvica®
  • PCI-32765
  • PCI 32765
  • PCI32765
  • Ibrutinib
  • 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Statements

Freebase ID
/m/0hr5hzf
1 reference
stated in
Q15241312 (Deleted Item)
publication date
28 October 2013
instance of
Q113145171 (Deleted Item)
0 references
CAS Registry Number
936563-96-1
2 references
stated in
Q116031405 (Deleted Item)
UNII
1X70OSD4VX
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
stated in
Q18907859 (Deleted Item)
retrieved
10 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=936563-96-1
PubChem CID
24821094
2 references
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
chemical formula
C₂₅H₂₄N₆O₂
1 reference
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
1 reference
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
2 references
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
stated in
Q98915402 (Deleted Item)
ChEBI ID
76612
mapping relation type
Q39893449 (Deleted Item)
2 references
stated in
Q6120337 (Deleted Item)
ChEMBL ID
CHEMBL1873475
language of work or name
English
title
IBRUTINIB (English)
retrieved
20 November 2016
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
ChemSpider ID
26637187
1 reference
stated in
Q2311683 (Deleted Item)
ChemSpider ID
26637187
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
UNII
1X70OSD4VX
2 references
stated in
Q116031405 (Deleted Item)
UNII
1X70OSD4VX
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
Commons category
Ibrutinib
0 references
ChEMBL ID
CHEMBL1873475
1 reference
stated in
Q6120337 (Deleted Item)
ChEMBL ID
CHEMBL1873475
language of work or name
English
title
IBRUTINIB (English)
retrieved
20 November 2016
KEGG ID
D10223
1 reference
stated in
Q902623 (Deleted Item)
ChEBI ID
76612
language of work or name
English
title
ibrutinib (English)
retrieved
19 October 2016
Guide to Pharmacology Ligand ID
6912
1 reference
stated in
Q17091219 (Deleted Item)
Guide to Pharmacology Ligand ID
6912
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
DrugBank ID
DB09053
1 reference
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
has part
carbon
0 references
NDF-RT ID
N0000189502
1 reference
stated in
Q116031405 (Deleted Item)
UNII
1X70OSD4VX
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
ATC code
L01XE27
1 reference
stated in
DrugBank
DrugBank ID
09053
language of work or name
English
title
Ibrutinib (English)
publication date
17 November 2015
isomeric SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
1 reference
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
1 reference
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
20 November 2016
ECHA Substance Infocard ID
100.232.543
1 reference
stated in
Q59911453 (Deleted Item)
ECHA Substance Infocard ID
100.232.543
retrieved
27 December 2018
title
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (Form I) (English)
quotation
CAS no.: 936563-96-1 (English)
Reaxys registry number
13102252
1 reference
stated in
Q902623 (Deleted Item)
ChEBI ID
76612
language of work or name
English
title
ibrutinib (English)
retrieved
19 October 2016
World Health Organisation international non-proprietary name
ibrutinib (English)
1 reference
stated in
Q902623 (Deleted Item)
ChEBI ID
76612
language of work or name
English
title
ibrutinib (English)
retrieved
19 October 2016
mass
440.196 http://www.wikidata.org/entity/Q483261
1 reference
stated in
PubChem
PubChem CID
24821094
language of work or name
English
title
Ibrutinib (English)
retrieved
19 October 2016
PDB structure ID
4IFG
1 reference
stated in
Q766195 (Deleted Item)
PDB structure ID
4IFG
language of work or name
English
title
4IFG (English)
retrieved
19 October 2016
4RZ7
1 reference
stated in
Q766195 (Deleted Item)
PDB structure ID
4RZ7
language of work or name
English
title
4RZ7 (English)
retrieved
19 October 2016
UMLS CUI
C3501358
1 reference
stated in
Q116031405 (Deleted Item)
UNII
1X70OSD4VX
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
RxNorm ID
1442981
1 reference
stated in
Q116031405 (Deleted Item)
UNII
1X70OSD4VX
language of work or name
English
title
ibrutinib (English)
retrieved
20 November 2016
active ingredient in
Q29005968 (Deleted Item)
1 reference
stated in
Q7383767 (Deleted Item)
RxNorm ID
1442987
retrieved
14 February 2018
subject has role
Q7251487 (Deleted Item)
1 reference
stated in
Q21008030 (Deleted Item)
NDF-RT ID
N0000189502
retrieved
5 March 2018
medical condition treated
leukemia
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
Q136312 (Deleted Item)
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
mantle cell lymphoma
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
Q1778287 (Deleted Item)
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
chronic lymphocytic leukemia
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
Q18553852 (Deleted Item)
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
graft-versus-host disease
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
non-Hodgkin lymphoma
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
lymphoma
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
Q4833719 (Deleted Item)
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
Q2626074 (Deleted Item)
1 reference
stated in
Q56863002 (Deleted Item)
retrieved
2 October 2018
EC number
805-642-2
1 reference
stated in
Q59911453 (Deleted Item)
ECHA Substance Infocard ID
100.232.543
retrieved
27 December 2018
title
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (Form I) (English)
quotation
CAS no.: 936563-96-1 (English)
physically interacts with
Q401536 (Deleted Item)
subject has role
Q427492 (Deleted Item)
1 reference
stated in
Q17091219 (Deleted Item)
Guide to Pharmacology Ligand ID
6912
language of work or name
English
retrieved
17 August 2016
Q21106693 (Deleted Item)
subject has role
Q427492 (Deleted Item)
1 reference
stated in
Q17091219 (Deleted Item)
Guide to Pharmacology Ligand ID
6912
language of work or name
English
retrieved
17 August 2016
Q423572 (Deleted Item)
subject has role
Q427492 (Deleted Item)
1 reference
stated in
Q17091219 (Deleted Item)
Guide to Pharmacology Ligand ID
6912
language of work or name
English
retrieved
17 August 2016
DSSTox substance ID
DTXSID60893450
1 reference
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
LiverTox ID
Ibrutinib
0 references
Microsoft Academic ID
2779878957
0 references
DSSTOX compound identifier
DTXCID601323465
0 references
PDB ligand ID
1E8
0 references
LiverTox likelihood score
Q83284515 (Deleted Item)
1 reference
stated in
Q78239405 (Deleted Item)
retrieved
8 April 2021
reference URL
https://www.ncbi.nlm.nih.gov/books/n/livertox/Ibrutinib
last update
13 April 2018
HSDB ID
8260
1 reference
stated in
Hazardous Substances Data Bank
HSDB ID
8260
publication date
28 October 2019
title
IBRUTINIB (English)
retrieved
10 May 2021
OpenAlex ID
C2779878957
1 reference
stated in
Q107507571 (Deleted Item)
retrieved
26 January 2022
reference URL
https://docs.openalex.org/download-snapshot/snapshot-data-format
MedlinePlus drug identifier
a614007
0 references
P11199 (Deleted Property)
PD003357 Property P11199 not found, cannot determine the data type to use.
0 references
WikiProjectMed ID
Ibrutinib
0 references
has use
medication
0 references
UK Parliament thesaurus ID
446352
subject named as
Ibrutinib
0 references
P11198 (Deleted Property)
4810 Property P11198 not found, cannot determine the data type to use.
1 reference
stated in
Q24170711 (Deleted Item)
UniChem compound ID
1110206
1 reference
stated in
Q24170711 (Deleted Item)
significant drug interaction
aspirin
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q410237 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q2295855 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q415366 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q307088 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q416232 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q420542 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q113368879 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q304088 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q420262 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q414462 (Deleted Item)
side effect
Q7317047 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
imatinib
side effect
Q7882181 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q5186964 (Deleted Item)
side effect
Q7882181 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
Q5908266 (Deleted Item)
side effect
Q7882181 (Deleted Item)
1 reference
sourcing circumstances
Q18603603 (Deleted Item)
stated in
Q123478206 (Deleted Item)
SureChEMBL ID
SCHEMBL201859
2 references
based on heuristic
Q113993940 (Deleted Item)
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
subclass of
Q27163257 (Deleted Item)
1 reference
based on heuristic
Q113993940 (Deleted Item)
 
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