Details of the Drug

General Information of Drug (ID: DM8A5E0)

Drug Name
Vecabrutinib
Synonyms UNII-PQ7O0OB5GU; PQ7O0OB5GU; Vecabrutinib [INN]; BIIB-062; SCHEMBL16765727; BSK-4841; FP-182; 1510829-06-7
Indication
Disease Entry ICD 11 Status REF
B-cell lymphoma 2A86 Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 529.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C22H24ClF4N7O2
IUPAC Name
(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide
Canonical SMILES
C1C[C@H](C(=O)N(C1)[C@H]2CN(CC[C@@H]2C(=O)N)C3=NC=NC(=C3F)N)NC4=CC(=CC(=C4)C(F)(F)F)Cl
InChI
InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1
InChIKey
QLRRJMOBVVGXEJ-XHSDSOJGSA-N
Cross-matching ID
PubChem CID
72547837
CAS Number
1510829-06-7
UNII
PQ7O0OB5GU
DrugBank ID
DB16657
TTD ID
D0YI4F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease B-cell lymphoma
ICD Disease Classification 2A86
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)