General Information of the Compound
Compound ID
CP0394087
Compound Name
7H-[1,4]Oxazino[3,2-g]quinolin-7-one based compound, 11a
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Structure
Formula
C12H9F3N2O2
Molecular Weight
270.21
Canonical SMILES
FC(F)(F)c1cc(=O)[nH]c2cc3OCCNc3cc12
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InChI
InChI=1S/C12H9F3N2O2/c13-12(14,15)7-4-11(18)17-8-5-10-9(3-6(7)8)16-1-2-19-10/h3-5,16H,1-2H2,(H,17,18)
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InChIKey
HCKPGGWJHITMIS-UHFFFAOYSA-N
Physicochemical Property
logP
2.3512
Rotatable Bonds
0
Heavy Atom Count
19
Polar Areas
54.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 10199298
SID: 15197338
ChEMBL ID
CHEMBL390754
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 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 296 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS