General Information of the Compound
Compound ID
CP0521458
Compound Name
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
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Structure
Formula
C26H22ClN5O2
Molecular Weight
471.948
Canonical SMILES
Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3n(nc(C)c3c2Cl)-c2ccccc2)cc1
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InChI
InChI=1S/C26H22ClN5O2/c1-15-23-24(27)21(14-28-25(23)32(30-15)20-7-5-4-6-8-20)26(33)29-13-18-9-11-19(12-10-18)22-16(2)31-34-17(22)3/h4-12,14H,13H2,1-3H3,(H,29,33)
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InChIKey
XXKULJAOVBBHHK-UHFFFAOYSA-N
Physicochemical Property
logP
5.58416
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
85.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 46884001
ChEMBL ID
CHEMBL1091440
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 = 316.23 nM
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