Details of the Drug

General Information of Drug (ID: DMU1JVW)

Drug Name
Otilonium
Synonyms
LS-187100; OTILONIUM; ZINC8214636; 105360-89-2; 6330179ARU; AB01566869_01; AC1L2HEM; AC1Q65RN; CHEBI:135780; CHEMBL1433361; CTK8G5037; DTXSID0048391; Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium; Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-; N,N-Diethyl-N-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium; NCGC00163507-01; NCGC00163507-02; SCHEMBL20352274; UNII-6330179ARU
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 483.7
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H43N2O4+
IUPAC Name
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
Canonical SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
NQHNLNLJPDMBFN-UHFFFAOYSA-O
InChIKey
1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
Cross-matching ID
PubChem CID
72093
ChEBI ID
CHEBI:135780
CAS Number
105360-89-2
DrugBank ID
DB13500
INTEDE ID
DR1209

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.