Details of the Drug

General Information of Drug (ID: DMCWIBU)

Drug Name
BMS-3870032
Synonyms
SNS-032; BMS-387032; SNS 032; BMS 387032; N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide; SNS-032 (BMS-387032); N-(5-(((5-(tert-Butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)piperidine-4-carboxamide; N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide; UNII-9979I93686; N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide; CHEMBL296468; SNS032; C17H24N4O2S2; BMS387032
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 380.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C17H24N4O2S2
IUPAC Name
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
Canonical SMILES
CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3
InChI
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
InChIKey
OUSFTKFNBAZUKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3025986
ChEBI ID
CHEBI:91399
CAS Number
345627-80-7
VARIDT ID
DR01721

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase 1 (CDK1) OTW1SC2N CDK1_HUMAN Gene/Protein Processing [2]
Cyclin-dependent kinase 2 (CDK2) OTB5DYYZ CDK2_HUMAN Gene/Protein Processing [2]
Cyclin-dependent kinase 7 (CDK7) OTAO19PQ CDK7_HUMAN Gene/Protein Processing [2]
Cyclin-dependent kinase 9 (CDK9) OT2B7OGB CDK9_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
2 Characterization of molecular and cellular functions of the cyclin-dependent kinase CDK9 using a novel specific inhibitor. Br J Pharmacol. 2014 Jan;171(1):55-68. doi: 10.1111/bph.12408.