General Information of the Compound
Compound ID
CP0310025
Compound Name
(6R,7S)-7-methyl-4-(trifluoromethyl)-6-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
    Show/Hide
Structure
Formula
C17H16F6N2O
Molecular Weight
378.316
Canonical SMILES
C[C@@H]1CNc2cc3[nH]c(=O)cc(c3cc2[C@@H]1CCC(F)(F)F)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C17H16F6N2O/c1-8-7-24-13-6-14-11(12(17(21,22)23)5-15(26)25-14)4-10(13)9(8)2-3-16(18,19)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26)/t8-,9-/m1/s1
    Show/Hide
InChIKey
MXPHFJGIBXHDIU-RKDXNWHRSA-N
Physicochemical Property
logP
5.0346
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
44.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71452738
ChEMBL ID
CHEMBL2113247
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 = 82 nM
   TI
   LI
   LO
   TS
2
IC50 = 63 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 1000 nM