Details of the Drug

General Information of Drug (ID: DMVKJ0H)

• Drug Name: (H-261)Boc-His-Pro-Phe-His-Leu(OH)-Val-Ile-His-OH

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1101.3
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 31
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C54H80N14O11
  IUPAC Name: 2-[[2-[[2-[[1-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-[[2-[[1-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
  Canonical SMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C(C)C)NC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)OC(C)(C)C)O
  InChI: InChI=1S/C54H80N14O11/c1-10-32(6)44(50(74)64-41(52(76)77)23-36-26-57-29-60-36)67-49(73)43(31(4)5)66-47(71)37(19-30(2)3)61-46(70)39(21-34-24-55-27-58-34)62-45(69)38(20-33-15-12-11-13-16-33)63-48(72)42-17-14-18-68(42)51(75)40(22-35-25-56-28-59-35)65-53(78)79-54(7,8)9/h11-13,15-16,24-32,37-44,47,66,71H,10,14,17-23H2,1-9H3,(H,55,58)(H,56,59)(H,57,60)(H,61,70)(H,62,69)(H,63,72)(H,64,74)(H,65,78)(H,67,73)(H,76,77)
  InChIKey: UIOXZRLXAROYRL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44293339
  TTD ID: D04DZP

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. Dipeptide analogues of angiotensinogen incorporating transition-state, nonpeptidic replacements at the scissile bond. J Med Chem. 1987 Oct;30(10):1729-37.