Details of the Drug

General Information of Drug (ID: DMZB804)

Drug Name
3-(4-Trifluoromethylphenyl)-2-nortropene
Synonyms
CHEMBL570871; (+/-)-3-(4-trifluoromethylphenyl)-8-azabicyclo(3.2.1]oct-2-ene; (+/-)-3-(4-trifluoromethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene; 3-(4-Trifluoromethylphenyl)-2-nortropene; SCHEMBL6577750; TVAPTTJJXRUWFI-UHFFFAOYSA-N
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) 253.26
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H14F3N
IUPAC Name
3-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
Canonical SMILES
C1CC2C=C(CC1N2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C14H14F3N/c15-14(16,17)11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)18-12/h1-4,7,12-13,18H,5-6,8H2
InChIKey
TVAPTTJJXRUWFI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9816454
TTD ID
D05VTT

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]
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and monoamine transporter affinity of 3alpha-arylmethoxy-3beta-arylnortropanes. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6865-8.