General Information of the Compound
Compound ID
CP0408426
Compound Name
8-Methanesulfinyl-2,2-dimethyl-6-trifluoromethyl-1,2,3,4-tetrahydro-pyrido[3,2-g]quinoline
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Structure
Formula
C16H17F3N2OS
Molecular Weight
342.386
Canonical SMILES
CS(=O)c1cc(c2cc3CCC(C)(C)Nc3cc2n1)C(F)(F)F
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InChI
InChI=1S/C16H17F3N2OS/c1-15(2)5-4-9-6-10-11(16(17,18)19)7-14(23(3)22)20-13(10)8-12(9)21-15/h6-8,21H,4-5H2,1-3H3
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InChIKey
QAVMJCZGFFCCRL-UHFFFAOYSA-N
Physicochemical Property
logP
4.1277
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 9884451
SID: 14851586
ChEMBL ID
CHEMBL134209
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
IC50 = 63 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
Ki = 20 nM
   TI
   LI
   LO
   TS