General Information of the Compound
Compound ID
CP0390987
Compound Name
6-(propylamino)-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
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Synonyms
4-(Trifluoromethyl)-6-(propylamino)quinoline-2(1H)-one
6-N-propyl -4-trifluoromethylquinolin-2(1H)-one
6-dialkylamino-4-trifluoromethylquinolin-2(1H)-one, 4a
BDBM18527
CHEMBL405835
SCHEMBL1771502
ZINC14968235
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Structure
Formula
C13H13F3N2O
Molecular Weight
270.254
Canonical SMILES
CCCNc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
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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)
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InChIKey
YGYHGNGCPLCHQH-UHFFFAOYSA-N
Physicochemical Property
logP
3.3688
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
44.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9903530
SID: 14872630
ChEMBL ID
CHEMBL405835
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 2022 nM
   TI
   LI
   LO
   TS
2
IC50 = 27.5 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 54 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 6-N-propyl -4-trifluoromethylquinolin-2(1H)-one )
Drug Name 6-N-propyl -4-trifluoromethylquinolin-2(1H)-one
Target(s)
Androgen receptor messenger RNA (AR mRNA)
Inhibitor