Details of the Drug

General Information of Drug (ID: DMEFP15)

Drug Name
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-azepane
Synonyms
CHEMBL17945; 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane; NCI60_038332; AC1L9GGF; 1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-azepane; CTK5J7197; QDGRJLAJZNWVGV-UHFFFAOYSA-N; BDBM50040192; 1-[1-(1-Benzothien-2-yl)cyclohexyl]azepane #; Thionaphthene, 2-[1-(1-azacycloheptyl)cyclohexyl]-
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): 1 Molecular Weight (mw) 313.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H27NS
IUPAC Name
1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane
Canonical SMILES
C1CCCN(CC1)C2(CCCCC2)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C20H27NS/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)19-16-17-10-4-5-11-18(17)22-19/h4-5,10-11,16H,1-3,6-9,12-15H2
InChIKey
QDGRJLAJZNWVGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
398369
TTD ID
D00KIK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of 1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine homologues at dopamine-uptake and phencyclidine- and sigma-bin... J Med Chem. 1993 Apr 30;36(9):1188-93.