Details of the Drug

General Information of Drug (ID: DMZH0KY)

• Drug Name: Pro-His-Pro-His-Leu-Phe-Val-Tyr
• Synonyms: CHEMBL267446; Pro-His-Pro-His-Leu-Phe-Val-Tyr

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1156.3
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 29
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C60H77N13O11
  IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]5CCCN5C(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H]7CCCN7
  InChI: InChI=1S/C60H77N13O11/c1-35(2)25-44(53(76)67-46(27-38-15-9-6-10-16-38)56(79)72-51(36(3)4)58(81)71-49(60(83)84)28-39-19-21-42(74)22-20-39)66-55(78)47(29-40-31-61-33-64-40)68-54(77)45(26-37-13-7-5-8-14-37)69-57(80)50-18-12-24-73(50)59(82)48(30-41-32-62-34-65-41)70-52(75)43-17-11-23-63-43/h5-10,13-16,19-22,31-36,43-51,63,74H,11-12,17-18,23-30H2,1-4H3,(H,61,64)(H,62,65)(H,66,78)(H,67,76)(H,68,77)(H,69,80)(H,70,75)(H,71,81)(H,72,79)(H,83,84)/t43-,44+,45+,46+,47+,48+,49+,50-,51+/m1/s1
  InChIKey: SGQUWHDGWRVGGP-XPEIQDACSA-N
• Cross-matching ID:
  PubChem CID: 44346214
  TTD ID: D08BRJ

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] Inhibition of the renin-angiotensin system. A new approach to the therapy of hypertension. J Med Chem. 1981 Apr;24(4):355-61.