General Information of the Compound
Compound ID
CP0435978
Compound Name
5-amino-N-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C17H13ClN6OS
Molecular Weight
384.852
Canonical SMILES
Cc1nc(c(NC(=O)c2cnn3ccc(N)nc23)s1)-c1cccc(Cl)c1
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InChI
InChI=1S/C17H13ClN6OS/c1-9-21-14(10-3-2-4-11(18)7-10)17(26-9)23-16(25)12-8-20-24-6-5-13(19)22-15(12)24/h2-8H,1H3,(H2,19,22)(H,23,25)
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InChIKey
NPRMPQSNJGVJOQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.64912
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
98.2
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: 58063084
SID: 163503191
ChEMBL ID
CHEMBL2178258
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 = 176 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1 nM