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
PubChem CID
12012178
ChEBI ID
CHEMBL56517
TTD ID
D0H7NB
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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.