CHEBI:229212 - pirtobrutinib

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ChEBI Name pirtobrutinib
ChEBI ID CHEBI:229212
Definition A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C22H21F4N5O3
Net Charge 0
Average Mass 479.436
Monoisotopic Mass 479.15805
InChI InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKey FWZAWAUZXYCBKZ-NSHDSACASA-N
SMILES COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing pirtobrutinib (CHEBI:229212) has role antineoplastic agent (CHEBI:35610)
pirtobrutinib (CHEBI:229212) has role apoptosis inducer (CHEBI:68495)
pirtobrutinib (CHEBI:229212) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
pirtobrutinib (CHEBI:229212) is a benzamides (CHEBI:22702)
pirtobrutinib (CHEBI:229212) is a monofluorobenzenes (CHEBI:83575)
pirtobrutinib (CHEBI:229212) is a monomethoxybenzene (CHEBI:25235)
pirtobrutinib (CHEBI:229212) is a organofluorine compound (CHEBI:37143)
pirtobrutinib (CHEBI:229212) is a primary amino compound (CHEBI:50994)
pirtobrutinib (CHEBI:229212) is a primary carboxamide (CHEBI:140324)
pirtobrutinib (CHEBI:229212) is a pyrazoles (CHEBI:26410)
pirtobrutinib (CHEBI:229212) is a secondary carboxamide (CHEBI:140325)
IUPAC Name
5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
INNs Sources
pirtobrutinib WHO MedNet
pirtobrutinib WHO MedNet
pirtobrutinib WHO MedNet
pirtobrutinibum WHO MedNet
Synonyms Sources
LOXO 305 ChEBI
LOXO-305 DrugBank
LY 3527727 ChEBI
LY-3527727 DrugBank
LY3527727 DrugBank
RXC-005 DrugBank
RXC005 ChEBI
Brand Name Source
Jaypirca DrugBank
Manual Xrefs Databases
114875989 ChemSpider
D12050 KEGG DRUG
DB17472 DrugBank
Pirtobrutinib Wikipedia
Y7W PDBeChem
View more database links
Registry Number Type Source
2101700-15-4 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
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Last Modified
16 April 2024