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]
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
PubChem CID
9801007
ChEBI ID
CHEMBL299639
TTD ID
D04MBS
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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 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) Jump to Detail Molecular Expression Atlas of This Drug

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.