Details of the Drug

General Information of Drug (ID: DMZTIU3)

• Drug Name: Iva-His-Pro-Phe-His-AHPPA-Leu-Phe-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1071.3
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 29
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C57H74N12O9
  IUPAC Name: N-[1-[[1-[[5-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2=CC=CC=C2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(CC6=CN=CN6)NC(=O)CC(C)C)O
  InChI: InChI=1S/C57H74N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h5-13,15-20,31-36,42-49,70H,14,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)
  InChIKey: OXZWHUWYDVRMCP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44295266
  TTD ID: D0G9DJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[1]

References

• [1] Renin inhibitors. Syntheses of subnanomolar, competitive, transition-state analogue inhibitors containing a novel analogue of statine. J Med Chem. 1985 Dec;28(12):1779-90.