General Information of the Compound
Compound ID
CP0526090
Compound Name
N-[1-[3-cyano-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
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Structure
Formula
C23H24N8O2
Molecular Weight
444.499
Canonical SMILES
CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCOCC4)n4ncc(C#N)c4n3)c2c1
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InChI
InChI=1S/C23H24N8O2/c1-16(32)27-19-3-2-17-4-6-30(20(17)12-19)22-13-21(25-5-7-29-8-10-33-11-9-29)31-23(28-22)18(14-24)15-26-31/h2-4,6,12-13,15,25H,5,7-11H2,1H3,(H,27,32)
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InChIKey
JHMIUNVPZXHSGW-UHFFFAOYSA-N
Physicochemical Property
logP
2.24738
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
112.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
33

"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: 70696863
ChEMBL ID
CHEMBL2062573
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 = 30 nM
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 460 nM
   TI
   LI
   LO
   TS