Details of the Drug

General Information of Drug (ID: DMEWLZ7)

Drug Name
SCH-54470
Synonyms
CHEMBL43370; SCH-54470; BDBM50287430; (S)-2-[(1-{[(R)-1-((S)-6-Amino-2-methanesulfonylamino-hexanoylamino)-2-phenyl-ethyl]-hydroxy-phosphinoylmethyl}-cyclopentanecarbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 703.8
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C33H46N5O8PS
IUPAC Name
(2S)-2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES
CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(CC2(CCCC2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)O
InChI
InChI=1S/C33H46N5O8PS/c1-48(45,46)38-27(15-7-10-18-34)30(39)37-29(19-23-11-3-2-4-12-23)47(43,44)22-33(16-8-9-17-33)32(42)36-28(31(40)41)20-24-21-35-26-14-6-5-13-25(24)26/h2-6,11-14,21,27-29,35,38H,7-10,15-20,22,34H2,1H3,(H,36,42)(H,37,39)(H,40,41)(H,43,44)/t27-,28-,29+/m0/s1
InChIKey
UBQFBYMIHFXWBF-YTCPBCGMSA-N
Cross-matching ID
PubChem CID
9810328
ChEBI ID
CHEMBL43370
TTD ID
D0K9YR
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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 Inhibitor [1]
Endothelin-converting enzyme 1 (ECE1) TTQ9RYT ECE1_HUMAN Inhibitor [1]
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

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 Phosphinic tripeptides as dual angiotensin-converting enzyme C-domain and endothelin-converting enzyme-1 inhibitors. J Med Chem. 2010 Jan 14;53(1):208-20.