General Information of the Compound
Compound ID
CP0418008
Compound Name
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
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Structure
Formula
C23H24ClN5O2
Molecular Weight
437.931
Canonical SMILES
CC(C)n1nc(C)c2c(Cl)c(cnc12)C(=O)NCc1ccc(cc1)-c1c(C)noc1C
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InChI
InChI=1S/C23H24ClN5O2/c1-12(2)29-22-20(13(3)27-29)21(24)18(11-25-22)23(30)26-10-16-6-8-17(9-7-16)19-14(4)28-31-15(19)5/h6-9,11-12H,10H2,1-5H3,(H,26,30)
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InChIKey
SAYLMCYSUXRGDS-UHFFFAOYSA-N
Physicochemical Property
logP
5.17586
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
85.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 46883934
ChEMBL ID
CHEMBL1094035
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 = 251.19 nM
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