General Information of the Compound
Compound ID
CP0404519
Compound Name
5-Methyl-4-trifluoromethyl-5,6,7,8-tetrahydro-1-oxa-8-aza-anthracen-2-one
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Structure
Formula
C14H12F3NO2
Molecular Weight
283.249
Canonical SMILES
CC1CCNc2cc3oc(=O)cc(c3cc12)C(F)(F)F
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InChI
InChI=1S/C14H12F3NO2/c1-7-2-3-18-11-6-12-9(4-8(7)11)10(14(15,16)17)5-13(19)20-12/h4-7,18H,2-3H2,1H3
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InChIKey
XFVHCXVBLVMUSO-UHFFFAOYSA-N
Physicochemical Property
logP
3.7309
Rotatable Bonds
0
Heavy Atom Count
20
Polar Areas
42.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 44264483
ChEMBL ID
CHEMBL415289
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 = 2 nM
   TI
   LI
   LO
   TS
2
IC50 > 10 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
IC50 = 1 nM
   TI
   LI
   LO
   TS