Details of the Drug

General Information of Drug (ID: DM3NUKX)

Drug Name
PP2-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 (mw) 1012.1
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 28
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C49H74N9O12P
IUPAC Name
[4-[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]-4-oxobutyl] dihydrogen phosphate
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)CCCOP(=O)(O)O)O)C(C)C
InChI
InChI=1S/C49H74N9O12P/c1-8-33(6)44(48(64)51-29-36-18-12-13-22-58(36)66)55-45(61)37(32(4)5)27-42(59)38(24-31(2)3)53-47(63)41(26-35-28-50-30-52-35)56(7)49(65)39(25-34-16-10-9-11-17-34)54-46(62)40-19-14-21-57(40)43(60)20-15-23-70-71(67,68)69/h9-13,16-18,22,28,30-33,37-42,44,59H,8,14-15,19-21,23-27,29H2,1-7H3,(H,50,52)(H,51,64)(H,53,63)(H,54,62)(H,55,61)(H2,67,68,69)
InChIKey
KFCDLRKAUPBHBD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44372200
TTD ID
D0VI7P

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.