General Information of the Compound
Compound ID
CP0903919
Compound Name
N-[5-[[3-cyano-7-(cyclobutylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoro-2-methylphenyl]acetamide
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Structure
Formula
C20H20FN7O
Molecular Weight
393.426
Canonical SMILES
CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C
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InChI
InChI=1S/C20H20FN7O/c1-11-6-15(21)17(7-16(11)24-12(2)29)26-18-8-19(25-14-4-3-5-14)28-20(27-18)13(9-22)10-23-28/h6-8,10,14,25H,3-5H2,1-2H3,(H,24,29)(H,26,27)
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InChIKey
DLNLXEFBJJNDKY-UHFFFAOYSA-N
Physicochemical Property
logP
3.7149
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
107.14
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 72164043
ChEMBL ID
CHEMBL2409182
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
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 3 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 16000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
GI50 = 410 nM
   TI
   LI
   LO
   TS