General Information of the Compound
Compound ID
CP0390934
Compound Name
6-[ethyl(propan-2-yl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
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Structure
Formula
C15H17F3N2O
Molecular Weight
298.308
Canonical SMILES
CCN(C(C)C)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
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InChI
InChI=1S/C15H17F3N2O/c1-4-20(9(2)3)10-5-6-13-11(7-10)12(15(16,17)18)8-14(21)19-13/h5-9H,4H2,1-3H3,(H,19,21)
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InChIKey
BIXFHGSYKKTHJN-UHFFFAOYSA-N
Physicochemical Property
logP
3.7816
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
36.1
Hydrogen Bond Donor Count
1
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: 9904328
SID: 14873661
ChEMBL ID
CHEMBL217402
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 = 2.2 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 7.4 nM
   TI
   LI
   LO
   TS