General Information of the Compound
Compound ID
CP0237741
Compound Name
N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-5-yl]acetamide
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Structure
Formula
C20H17N7O
Molecular Weight
371.404
Canonical SMILES
CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
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InChI
InChI=1S/C20H17N7O/c1-11(28)24-14-4-5-17-15(6-14)16(10-22-17)18-7-19(25-13-2-3-13)27-20(26-18)12(8-21)9-23-27/h4-7,9-10,13,22,25H,2-3H2,1H3,(H,24,28)
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InChIKey
UZZGMJZTCZOSGC-UHFFFAOYSA-N
Physicochemical Property
logP
3.28198
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
110.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 136254272
ChEMBL ID
CHEMBL2062581
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: PT01210, Casein kinase II subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 77 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS