Details of the Drug

General Information of Drug (ID: DMQB2CN)

Drug Name
Sul-Pro-Phe-N-MeHis-LVA-Ile-Amp-(O)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 1145.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 32
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 13
Chemical Identifiers
Formula
C56H85N10NaO12S
IUPAC Name
sodium;2-[[8-[2-[[1-[[1-[[5-hydroxy-2,8-dimethyl-7-[[3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonate
Canonical SMILES
CCC(C)C(C(=O)NCC1=CC=CC=[N+]1[O-])NC(=O)C(CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)N(C)C(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])O)C(C)C.[Na+]
InChI
InChI=1S/C56H86N10O12S.Na/c1-9-39(6)51(55(73)58-35-42-22-17-18-27-66(42)75)62-52(70)43(38(4)5)33-48(67)44(30-37(2)3)60-54(72)47(32-41-34-57-36-59-41)64(8)56(74)45(31-40-20-13-12-14-21-40)61-53(71)46-23-19-26-65(46)50(69)25-16-11-10-15-24-49(68)63(7)28-29-79(76,77)78;/h12-14,17-18,20-22,27,34,36-39,43-48,51,67H,9-11,15-16,19,23-26,28-33,35H2,1-8H3,(H,57,59)(H,58,73)(H,60,72)(H,61,71)(H,62,70)(H,76,77,78);/q;+1/p-1
InChIKey
RWEIQAJIARNFKO-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
14803031
TTD ID
D04GXL

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 inhibitory peptides. Incorporation of polar, hydrophilic end groups into an active renin inhibitory peptide template and their evaluation in ... J Med Chem. 1991 Feb;34(2):633-42.