General Information of the Compound
Compound ID
CP0075580
Compound Name
1-[3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propyl]quinolin-4-one
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Structure
Formula
C24H24F3NO2
Molecular Weight
415.455
Canonical SMILES
CC1(CC(O)(Cn2ccc(=O)c3ccccc23)C(F)(F)F)CCCc2ccccc12
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InChI
InChI=1S/C24H24F3NO2/c1-22(13-6-8-17-7-2-4-10-19(17)22)15-23(30,24(25,26)27)16-28-14-12-21(29)18-9-3-5-11-20(18)28/h2-5,7,9-12,14,30H,6,8,13,15-16H2,1H3
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InChIKey
BGJFZAXJWZHLTP-UHFFFAOYSA-N
Physicochemical Property
logP
4.9792
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
42.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 24748957
SID: 49651082
ChEMBL ID
CHEMBL235591
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS