General Information of the Compound
Compound ID
CP0318127
Compound Name
(6S,8R)-6,8-Diethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
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Structure
Formula
C17H19F3N2O
Molecular Weight
324.346
Canonical SMILES
CC[C@@H]1C[C@H](CC)c2cc3c(cc(=O)[nH]c3cc2N1)C(F)(F)F
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InChI
InChI=1S/C17H19F3N2O/c1-3-9-5-10(4-2)21-14-8-15-12(6-11(9)14)13(17(18,19)20)7-16(23)22-15/h6-10,21H,3-5H2,1-2H3,(H,22,23)/t9-,10+/m0/s1
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InChIKey
WPOYIISPHKTSEM-VHSXEESVSA-N
Physicochemical Property
logP
4.6347
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
44.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 44263979
ChEMBL ID
CHEMBL7383
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 = 32 nM
   TI
   LI
   LO
   TS
2
IC50 < 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 9 nM