Details of the Drug

General Information of Drug (ID: DM8OGMA)

Drug Name
Niludipine
Synonyms
Niludipin; Niludipina; Niludipina [INN-Spanish]; Niludipine; Niludipine [INN:BAN]; Niludipinum; Niludipinum [INN-Latin]; Nilupidine; 22609-73-0; 9844OS3B0J; BAY-a 7168; BRN 0504197; Bay a 7168; Bis(2-propoxyethyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate; Bis(2-propoxyethyl) 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate; C25H34N2O8; EINECS 245-120-6; UNII-9844OS3B0J; bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 490.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H34N2O8
IUPAC Name
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)C)C
InChI
VZWXXKDFACOXNT-UHFFFAOYSA-N
InChIKey
1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3
Cross-matching ID
PubChem CID
89767
CAS Number
22609-73-0
DrugBank ID
DB09240
INTEDE ID
DR1157

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.