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]
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL267446
TTD ID
D08BRJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.