General Information of the Compound
Compound ID
CP0170782
Compound Name
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
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Synonyms
2hvc
328947-93-9
4-(Trifluoromethyl)-6-[bis(2,2,2-trifluoroethyl)amino]quinoline-2(1H)-one
6-(Bis-(2,2,2-trifluoroethyl)amino)-4-trifluoromethyl-1H-quinolin-2-one
6-[bis(2,2,2-Trifluoroethyl)amino]-4-(Trifluoromethyl)quinolin-2(1h)-One
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
BDBM18524
CHEMBL436784
DB08089
DTXSID10186546
LGD-2226
LGD2226
RI376RM5MT
SCHEMBL1771552
UNII-RI376RM5MT
ZINC14968232
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Structure
Formula
C14H9F9N2O
Molecular Weight
392.221
Canonical SMILES
FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
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InChI
InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
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InChIKey
ULBPQWIGZUGPHU-UHFFFAOYSA-N
Physicochemical Property
logP
4.4779
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
36.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 11560224
SID: 24736302
ChEMBL ID
CHEMBL436784
DrugBank ID
DB08089
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  3
1
EC50 = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 0.2 nM
2 Ki = 1 nM
3 Ki = 1.5 nM
4 Ki = 4.6 nM
Clinical Information about the Compound
Drug 1 ( LGD-2226 )
Drug Name LGD-2226
Target(s)
Androgen receptor messenger RNA (AR mRNA)
 Target Info 
Inhibitor