General Information of the Compound
Compound ID
CP0437277
Compound Name
(2R)-2-(propan-2-yl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
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Structure
Formula
C17H16F6N2O2
Molecular Weight
394.315
Canonical SMILES
CC(C)[C@@H]1COc2cc3[nH]c(=O)cc(c3cc2N1CC(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C17H16F6N2O2/c1-8(2)13-6-27-14-5-11-9(3-12(14)25(13)7-16(18,19)20)10(17(21,22)23)4-15(26)24-11/h3-5,8,13H,6-7H2,1-2H3,(H,24,26)/t13-/m0/s1
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InChIKey
CGFLPDMQXSKQDH-ZDUSSCGKSA-N
Physicochemical Property
logP
4.3326
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 9843571
SID: 14805404
ChEMBL ID
CHEMBL226559
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)  1
1
EC50 = 5.9 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 51 nM
   TI
   LI
   LO
   TS