Details of the Drug

General Information of Drug (ID: DMKFXTD)

Drug Name

BMS-191095

Synonyms

BMS-199080

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

408.9

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H21ClN4O2
IUPAC Name: (3R,4S)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
Canonical SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C
InChI: InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m0/s1
InChIKey: SMIKIPXIDLITMP-LEWJYISDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ATP-binding cassette transporter C9 (ABCC9)	TTEF5MJ	ABCC9_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Angina pectoris

ICD Disease Classification

BA40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ATP-binding cassette transporter C9 (ABCC9)	DTT	ABCC9	6.51E-01	0.02	0.06
ATP-binding cassette transporter C9 (ABCC9)	DTT	ABCC9	8.46E-01	0.02	0.22

Molecular Expression Atlas (MEA)

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007109)
2	The mitochondrial K(ATP) channel opener BMS-191095 reduces neuronal damage after transient focal cerebral ischemia in rats.J Cereb Blood Flow Metab.2007 Feb;27(2):348-55.