Details of the Drug

General Information of Drug (ID: DMDSNIR)

Drug Name
BBI503
Indication
Disease Entry ICD 11 Status REF
Cholangiocarcinoma 2C12.10 Phase 2 [1]
Hepatocellular carcinoma 2C12.02 Phase 2 [1]
Ovarian cancer 2C73 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 539.7
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H33N5O2S
IUPAC Name
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
Canonical SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=C5)NC2=O)C
InChI
InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-
InChIKey
QDWKGEFGLQMDAM-ULJHMMPZSA-N
Cross-matching ID
PubChem CID
25190990
CAS Number
1129403-56-0
TTD ID
D0L9XF
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cancer stemness kinase (CSK) TTPV9O1 NOUNIPROTAC Inhibitor [2]
Serine/threonine-protein kinase (STK) TTPMIQ9 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02232633) A Study of BBI503 in Adult Patients With Advanced Hepatobiliary Cancer. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)