Details of the Drug

General Information of Drug (ID: DMDPA2T)

Drug Name
6-N-propyl -4-trifluoromethylquinolin-2(1H)-one
Synonyms SCHEMBL1771502; CHEMBL405835; BDBM18527; ZINC14968235; 6-dialkylamino-4-trifluoromethylquinolin-2(1H)-one, 4a; 4-(Trifluoromethyl)-6-(propylamino)quinoline-2(1H)-one
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) 270.25
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H13F3N2O
IUPAC Name
6-(propylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
Canonical SMILES
CCCNC1=CC2=C(C=C1)NC(=O)C=C2C(F)(F)F
InChI
InChI=1S/C13H13F3N2O/c1-2-5-17-8-3-4-11-9(6-8)10(13(14,15)16)7-12(19)18-11/h3-4,6-7,17H,2,5H2,1H3,(H,18,19)
InChIKey
YGYHGNGCPLCHQH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9903530
TTD ID
D08FZN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_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
Androgen receptor messenger RNA (AR mRNA) DTT AR 4.81E-01 -0.23 -0.29
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 6-N,N-bis(2,2,2-trifluoroethyl)amino- 4-trifluoromethylquinolin-2(1H)-one as a novel selective androgen receptor modulator. J Med Chem. 2006 Oct 19;49(21):6143-6.