Details of the Drug

General Information of Drug (ID: DM0K4DZ)

Drug Name

BMS-182657

Indication

Disease Entry	ICD 11	Status	REF
Cardiovascular disease	BA00-BE2Z	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

398.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H22N2O4S
IUPAC Name: 2-[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
Canonical SMILES: C1CC2=CC=CC=C2N(C(=O)[C@H]1NC(=O)[C@H](CC3=CC=CC=C3)S)CC(=O)O
InChI: InChI=1S/C21H22N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h1-9,16,18,28H,10-13H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1
InChIKey: TYXFDFMUHPWCDX-WMZOPIPTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Modulator	[1]
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Cardiovascular disease

ICD Disease Classification

BA00-BE2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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References

1	Cardiovascular effects of the novel dual inhibitor of neutral endopeptidase and angiotensin-converting enzyme BMS-182657 in experimental hypertension and heart failure. J Pharmacol Exp Ther. 1995 Nov;275(2):745-52.