loading...| Preferred Name |
Ibrutinib |
|
| Synonyms |
ibrutinibum 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 |
|
| Definitions |
A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_76612 |
|
| alternative term |
ibrutinibum 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 |
|
| bearer_of | ||
| charge |
0 |
|
| database_cross_reference |
PMID:23045577 PMID:24270740 PMID:23672610 KEGG:D10223 PMID:23886836 Patent:US20130178483 PMID:23656200 CAS:936563-96-1 PMID:23619564 Reaxys:13102252 PMID:23717217 PMID:22180443 PMID:23782158 Drug_Central:4810 PMID:23425038 Patent:US2012053189 PMID:22975686 PMID:24111579 Wikipedia:Ibrutinib PMID:23296407 PMID:23940282 PMID:23958373 Patent:US2008076921 PMID:23915749 Patent:US2013079327 PMID:23962569 PMID:23360303 PMID:24307721 PMID:24156429 Patent:US2013178483 PMID:24311722 PMID:24083545 |
|
| formula |
C25H24N6O2 |
|
| has role | ||
| has_exact_synonym |
1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one ibrutinib |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
ibrutinibum IMBRUVICA PCI 32765 PCI-32765 PCI32765 ibrutinib |
|
| has_RxCUI |
1442981 |
|
| id |
CHEBI:76612 |
|
| in_subset | ||
| 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 |
|
| inchikey |
XYFPWWZEPKGCCK-GOSISDBHSA-N |
|
| label |
ibrutinib Ibrutinib |
|
| mass |
440.49710 |
|
| monoisotopicmass |
440.19607 |
|
| notation |
CHEBI:76612 |
|
| prefixIRI |
CHEBI:76612 |
|
| prefLabel |
Ibrutinib |
|
| smiles |
Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C |
|
| textual definition |
A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_33860 http://purl.obolibrary.org/obo/CHEBI_35618 http://purl.obolibrary.org/obo/CHEBI_140326 http://purl.obolibrary.org/obo/CHEBI_22216 |