Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0187)
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
Indication Cerebral vasospasm [ICD11: BA85] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 289.5 Topological Polar Surface Area 12.5
Heavy Atom Count 21 Rotatable Bond Count 7
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
2312
ChEBI ID
CHEBI:135205
CAS Number
2179-37-5
Formula
C19H31NO
Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O
InChI
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
InChIKey
FYJJXENSONZJRG-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
3-Hydroxybencyclane DM006902 N. A. Unclear 1 [3]
4-oxobencyclane DM006901
191868
Unclear 1 [3]
Cis-4-hydroxybencyclane DM006900 N. A. Oxidation - Oxidationn 1 [3]
Monodemethyl-oxobencyclane DM006903 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007500 Bencyclane Cis-4-hydroxybencyclane Oxidation - Oxidationn Unclear [3]
MR007501 Bencyclane 4-oxobencyclane Unclear Unclear [3]
MR007502 Bencyclane 3-Hydroxybencyclane Unclear Unclear [3]
MR007503 Bencyclane Monodemethyl-oxobencyclane Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 The Dictionary of Drugs: Chemical Data: Chemical Data, Structures and Bibliographies. Edited by J.Elks and C.R. Ganellin.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 The metabolism of benzyclane [1-benzyl-1-(3-N,N-dimethylaminopropoxy)cycloheptane] in rat and man

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