Details of the Drug

General Information of Drug (ID: DM6093Y)

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
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 331.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C19H22ClNS
IUPAC Name
(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl
InChI
XUPZAARQDNSRJB-SJDTYFKWSA-N
InChIKey
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+;
Cross-matching ID
PubChem CID
9884029
ChEBI ID
CHEBI:36805
CAS Number
897-15-4
INTEDE ID
DR0539

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tricyclic antidepressant pharmacology and therapeutic drug interactions updated. Br J Pharmacol. 2007 Jul;151(6):737-48.