Details of the Drug

General Information of Drug (ID: DMQB1UI)

Drug Name

5-(4-Chloro-phenyl)-1-methyl-piperidine-2-thione

Synonyms

CHEMBL56517; 5-(4-Chloro-phenyl)-1-methyl-piperidine-2-thione; BDBM50091711

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.76

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H14ClNS
IUPAC Name: 5-(4-chlorophenyl)-1-methylpiperidine-2-thione
Canonical SMILES: CN1CC(CCC1=S)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C12H14ClNS/c1-14-8-10(4-7-12(14)15)9-2-5-11(13)6-3-9/h2-3,5-6,10H,4,7-8H2,1H3
InChIKey: FTCLELCCXKHRQL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 5-alpha-reductase 1 (SRD5A1)	TTTU72V	S5A1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Simple bi- and tricyclic inhibitors of human steroid 5alpha-reductase. Bioorg Med Chem Lett. 2000 Sep 4;10(17):1909-11.