General Information of the Compound
Compound ID
CP0441553
Compound Name
(2R)-2-phenyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
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Structure
Formula
C20H14F6N2O2
Molecular Weight
428.332
Canonical SMILES
FC(F)(F)CN1[C@@H](COc2cc3[nH]c(=O)cc(c3cc12)C(F)(F)F)c1ccccc1
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InChI
InChI=1S/C20H14F6N2O2/c21-19(22,23)10-28-15-6-12-13(20(24,25)26)7-18(29)27-14(12)8-17(15)30-9-16(28)11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,27,29)/t16-/m0/s1
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InChIKey
MDOUYWPWXICVMI-INIZCTEOSA-N
Physicochemical Property
logP
5.0493
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 44449210
ChEMBL ID
CHEMBL402835
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 = 5.3 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 1.3 nM
   TI
   LI
   LO
   TS