General Information of the Compound
Compound ID
CP0458973
Compound Name
5-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C18H17N7O
Molecular Weight
347.382
Canonical SMILES
Cc1ccccc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
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InChI
InChI=1S/C18H17N7O/c1-11-5-3-4-6-12(11)16-14(10-24(2)23-16)21-18(26)13-9-20-25-8-7-15(19)22-17(13)25/h3-10H,1-2H3,(H2,19,22)(H,21,26)
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InChIKey
KVMZEFZVTUVVAV-UHFFFAOYSA-N
Physicochemical Property
logP
2.27272
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: 58063146
SID: 163503192
ChEMBL ID
CHEMBL2178802
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 = 68.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.6 nM