Details of the Drug

General Information of Drug (ID: DM7H3VY)

Drug Name
Bencyclane
Synonyms
BENCYCLANE; Benciclano; Benciclano [INN-Spanish]; Bencyclan; Bencyclane (INN); Bencyclane [INN]; Bencyclanum; Bencyclanum [INN-Latin]; Benzcyclan; benzcyclane; 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-; 1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)cycloheptyl]oxy]-; 2179-37-5; 3-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamin; 6I97Z6S135; AC1L1DE9; AC1Q58XJ; C19H31NO; CHEMBL2110767; DSSTox_CID_2646; DSSTox_GSID_22646; DSSTox_RID_97536; DTXSID0022646; EINECS 218-547-0; SCHEMBL64881; UNII-6I97Z6S135
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H31NO
IUPAC Name
3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine
Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O
InChI
FYJJXENSONZJRG-UHFFFAOYSA-N
InChIKey
1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
Cross-matching ID
PubChem CID
2312
ChEBI ID
CHEBI:135205
CAS Number
2179-37-5
DrugBank ID
DB13488
INTEDE ID
DR0187

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.