General Information of the Compound
Compound ID
CP0028621
Compound Name
6-cyclopropyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
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Structure
Formula
C21H25N5O2
Molecular Weight
379.464
Canonical SMILES
CC(C)n1ncc2c(cc(nc12)C1CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
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InChI
InChI=1S/C21H25N5O2/c1-11(2)26-19-17(10-23-26)15(8-18(25-19)14-5-6-14)20(27)22-9-16-12(3)7-13(4)24-21(16)28/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,22,27)(H,24,28)
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InChIKey
HNHUNRACMOTTER-UHFFFAOYSA-N
Physicochemical Property
logP
3.12474
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
92.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 9269197
ChEMBL ID
CHEMBL1608462
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: PT03003, Histone-lysine N-methyltransferase EZH2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000286 HCC1806 Homo sapiens (Human)  1
1
IC50 = 10632 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 700 nM