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

General Information of Drug (ID: DR0539)
Drug Name
NSC-172130
Synonyms
Depresym; Dosulepin HCl; Dothiepin HCl; Dothiepin hydrochloride; Prothiaden hydrochloride; Prothiadene; Prothiadene hydrochloride; Prothiadiene; Xerenal; (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride; 25627-36-5; 3H0042311V; 897-15-4; CHEBI:36805; Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, hydrochloride, (E)-; EINECS 212-978-8; Idom; N,N-Dimethyldibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine hydrochloride; NSC 172130; NSC172130; UNII-3H0042311V
Indication Depression [ICD11: 6A71] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 331.9 Topological Polar Surface Area 28.5
Heavy Atom Count 22 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
9884029
ChEBI ID
CHEBI:36805
CAS Number
897-15-4
Formula
C19H22ClNS
Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl
InChI
1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
InChIKey
XUPZAARQDNSRJB-SJDTYFKWSA-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
Dosulepin S-oxide DM003525
5365233
Oxidation - S-oxidation 1 [3] , [4]
Northiaden DM003523
1715123
Oxidation - N-demethylation 1 [3]
Northiaden S-oxide DM003524
6450308
Oxidation - S-oxidation 2 [3] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003967 NSC-172130 Northiaden Oxidation - N-demethylation Unclear [3]
MR003969 NSC-172130 Dosulepin S-oxide Oxidation - S-oxidation Unclear [3], [4]
MR003968 Northiaden Northiaden S-oxide Oxidation - S-oxidation Unclear [3], [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT03126188) Study of the Effect of Antidepressant Drugs on Neurotrophic Factors in Patients With Depression.
2 Tricyclic antidepressant pharmacology and therapeutic drug interactions updated. Br J Pharmacol. 2007 Jul;151(6):737-48.
3 Metabolism and pharmacokinetics of dothiepin
4 Assessment of the antidepressant activity of dothiepin and its metabolites by preclinical tests

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