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

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Phase 1	[1]

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

331.9

Topological Polar Surface Area

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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6	Metabolic interactions between acetaminophen (paracetamol) and two flavonoids, luteolin and quercetin, through in-vitro inhibition studies. J Pharm Pharmacol. 2017 Dec;69(12):1762-1772.
7	Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675.
8	Inhibition of cytochrome P450 2D6: structure-activity studies using a series of quinidine and quinine analogues. Chem Res Toxicol. 2003 Apr;16(4):450-9.
9	Effects of propofol on human hepatic microsomal cytochrome P450 activities. Xenobiotica. 1998 Sep;28(9):845-53.
10	Pharmacogenetics of schizophrenia. Am J Med Genet. 2000 Spring;97(1):98-106.
11	Roles of CYP2A6 and CYP2B6 in nicotine C-oxidation by human liver microsomes. Arch Toxicol. 1999 Mar;73(2):65-70.
12	Structure-activity relationship for human cytochrome P450 substrates and inhibitors. Drug Metab Rev. 2002 Feb-May;34(1-2):69-82.