Details of the Drug

General Information of Drug (ID: DM2T1CD)

Drug Name
1-(1-Benzo[b]thiophen-2-yl-cycloheptyl)-azepane
Synonyms CHEMBL18190; 1-(1-Benzo[b]thiophen-2-yl-cycloheptyl)-azepane; BDBM50040196
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) 327.5
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H29NS
IUPAC Name
1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane
Canonical SMILES
C1CCCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCCC4
InChI
InChI=1S/C21H29NS/c1-2-8-14-21(13-7-1,22-15-9-3-4-10-16-22)20-17-18-11-5-6-12-19(18)23-20/h5-6,11-12,17H,1-4,7-10,13-16H2
InChIKey
SHYAOKYYAHMSCY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14952700
TTD ID
D0E8FG

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.