General Information of the Compound
Compound ID
CP0437275
Compound Name
(2R)-2-(2-methylpropyl)-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
C18H18F6N2O2
Molecular Weight
408.342
Canonical SMILES
CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(c3cc2N1CC(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C18H18F6N2O2/c1-9(2)3-10-7-28-15-6-13-11(4-14(15)26(10)8-17(19,20)21)12(18(22,23)24)5-16(27)25-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,27)/t10-/m1/s1
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InChIKey
VBNOPZVOGBGCQR-SNVBAGLBSA-N
Physicochemical Property
logP
4.7227
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 9844328
SID: 14806224
ChEMBL ID
CHEMBL227695
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 = 27 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 109 nM
   TI
   LI
   LO
   TS