General Information of the Compound
Compound ID
CP0496704
Compound Name
N-methyl-N-[3,3,3-trifluoro-2-hydroxy-2-[[(1-phenylindazol-4-yl)amino]methyl]propyl]benzamide
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Structure
Formula
C25H23F3N4O2
Molecular Weight
468.479
Canonical SMILES
CN(CC(O)(CNc1cccc2n(ncc12)-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
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InChI
InChI=1S/C25H23F3N4O2/c1-31(23(33)18-9-4-2-5-10-18)17-24(34,25(26,27)28)16-29-21-13-8-14-22-20(21)15-30-32(22)19-11-6-3-7-12-19/h2-15,29,34H,16-17H2,1H3
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InChIKey
AZSMIQPVGDWSEK-UHFFFAOYSA-N
Physicochemical Property
logP
4.503
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
70.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 45268482
ChEMBL ID
CHEMBL559742
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
IC50 = 5.012 nM
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