General Information of the Compound
Compound ID
CP0171251
Compound Name
N-[3-(5-chloro-2-methoxyphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C18H15ClN6O2
Molecular Weight
382.811
Canonical SMILES
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
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InChI
InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
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InChIKey
PBBLZBUJHLNSRL-UHFFFAOYSA-N
Physicochemical Property
logP
3.0441
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
86.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 49856845
SID: 104229963
ChEMBL ID
CHEMBL2178801
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
CL000128 TF-1 Homo sapiens (Human)  1
1
IC50 = 22.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.3 nM