Details of the Drug

General Information of Drug (ID: DMD3WVO)

• Drug Name: Pro-His-Pro-His-Phe-Phe-Val-Tyr
• Synonyms: CHEMBL384760; Pro-His-Pro-His-Phe-Phe-Val-Tyr

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1190.3
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 29
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C63H75N13O11
  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]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
  Canonical SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]6CCCN6C(=O)[C@H](CC7=CN=CN7)NC(=O)[C@H]8CCCN8
  InChI: InChI=1S/C63H75N13O11/c1-38(2)54(61(84)74-52(63(86)87)31-42-22-24-45(77)25-23-42)75-59(82)49(30-41-18-10-5-11-19-41)70-56(79)47(28-39-14-6-3-7-15-39)69-58(81)50(32-43-34-64-36-67-43)71-57(80)48(29-40-16-8-4-9-17-40)72-60(83)53-21-13-27-76(53)62(85)51(33-44-35-65-37-68-44)73-55(78)46-20-12-26-66-46/h3-11,14-19,22-25,34-38,46-54,66,77H,12-13,20-21,26-33H2,1-2H3,(H,64,67)(H,65,68)(H,69,81)(H,70,79)(H,71,80)(H,72,83)(H,73,78)(H,74,84)(H,75,82)(H,86,87)/t46-,47+,48+,49+,50+,51+,52+,53-,54+/m1/s1
  InChIKey: LZANPSMBIHLZRC-UNOFDIFTSA-N
• Cross-matching ID:
  PubChem CID: 44346213
  TTD ID: D01FJQ

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.