General Information of the Compound
Compound ID
CP0212500
Compound Name
5-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C17H14ClN7O
Molecular Weight
367.8
Canonical SMILES
Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(n1)-c1cccc(Cl)c1
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InChI
InChI=1S/C17H14ClN7O/c1-10-7-15(25(23-10)12-4-2-3-11(18)8-12)22-17(26)13-9-20-24-6-5-14(19)21-16(13)24/h2-9H,1H3,(H2,19,21)(H,22,26)
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InChIKey
VCZAFUUQQIEMKI-UHFFFAOYSA-N
Physicochemical Property
logP
2.71132
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
103.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 58063334
SID: 163502834
ChEMBL ID
CHEMBL2178807
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: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000224 SET-2 Homo sapiens (Human)  1
1
IC50 = 131 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.5 nM