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
• #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
  TTD ID: D0K9YR

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]

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

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.