General Information of the Compound
Compound ID
CP0073236
Compound Name
5-amino-N-[3-(3-chlorophenyl)-1,2-oxazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C16H11ClN6O2
Molecular Weight
354.757
Canonical SMILES
Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1
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InChI
InChI=1S/C16H11ClN6O2/c17-10-3-1-2-9(6-10)14-12(8-25-22-14)20-16(24)11-7-19-23-5-4-13(18)21-15(11)23/h1-8H,(H2,18,21)(H,20,24)
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InChIKey
LVTOASRSQVQBSU-UHFFFAOYSA-N
Physicochemical Property
logP
2.8722
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
111.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
25

"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: 58063491
SID: 163502839
ChEMBL ID
CHEMBL2178257
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 = 158 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.8 nM
2 Ki = 2 nM