General Information of the Compound
Compound ID
CP0394101
Compound Name
1-tert-butyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
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Structure
Formula
C16H17F3N2O2
Molecular Weight
326.318
Canonical SMILES
CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(c3cc12)C(F)(F)F
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InChI
InChI=1S/C16H17F3N2O2/c1-15(2,3)21-4-5-23-13-8-11-9(6-12(13)21)10(16(17,18)19)7-14(22)20-11/h6-8H,4-5H2,1-3H3,(H,20,22)
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InChIKey
CPGUJERDXYYCGN-UHFFFAOYSA-N
Physicochemical Property
logP
3.5442
Rotatable Bonds
0
Heavy Atom Count
23
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 23647974
ChEMBL ID
CHEMBL375907
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 = 7.8 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 48 nM
   TI
   LI
   LO
   TS