Details of the Drug

General Information of Drug (ID: DM92QIW)

Drug Name
Iva-His-Pro-Phe-His-Sta-Leu-Phe-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Peptide
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1052.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 29
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C54H77N13O9
IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
CC[C@@](C)(C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)NC(CC(C)C)C(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)O)N
InChI
InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
InChIKey
YLFGKFNAVPVWDW-AJEFLBOZSA-N
Cross-matching ID
PubChem CID
44297826
ChEBI ID
CHEMBL269752
TTD ID
D09PZT
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 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.