Details of the Drug

General Information of Drug (ID: DM21CYI)

Drug Name

BMS-316810

Synonyms

BMS-316810; CHEMBL360330; SCHEMBL12961958; BDBM50164025; Pyridine-2-sulfonic acid [6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-thiophen-3-ylmethyl-amide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

504.6

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C25H24N6O2S2
IUPAC Name: N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)pyridine-2-sulfonamide
Canonical SMILES: CN1C=NC=C1CN2CC(CC3=C2C=CC(=C3)C#N)N(CC4=CSC=C4)S(=O)(=O)C5=CC=CC=N5
InChI: InChI=1S/C25H24N6O2S2/c1-29-18-27-13-23(29)16-30-15-22(11-21-10-19(12-26)5-6-24(21)30)31(14-20-7-9-34-17-20)35(32,33)25-4-2-3-8-28-25/h2-10,13,17-18,22H,11,14-16H2,1H3
InChIKey: FPEPZFNRGIPRRN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9806149
TTD ID: D0PK8Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and structure-activity relationships of tetrahydroquinoline-based farnesyltransferase inhibitors. Bioorg Med Chem Lett. 2005 Apr 1;15(7):1895-9.