General Information of the Compound
Compound ID
CP0428664
Compound Name
7-[(2-methylbut-3-en-2-yl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
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Structure
Formula
C15H15F3N2O
Molecular Weight
296.292
Canonical SMILES
CC(C)(Nc1ccc2c(cc(=O)[nH]c2c1)C(F)(F)F)C=C
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InChI
InChI=1S/C15H15F3N2O/c1-4-14(2,3)20-9-5-6-10-11(15(16,17)18)8-13(21)19-12(10)7-9/h4-8,20H,1H2,2-3H3,(H,19,21)
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InChIKey
JGCAPFPVSHXPRA-UHFFFAOYSA-N
Physicochemical Property
logP
3.9234
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
44.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 22279207
ChEMBL ID
CHEMBL3706884
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
IC50 = 122 nM
   TI
   LI
   LO
   TS
2
Ki = 118 nM
   TI
   LI
   LO
   TS