General Information of the Compound
Compound ID
CP0564971
Compound Name
5-(2-chloro-6-methoxypyridin-4-yl)-3-(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)-1,2,4-oxadiazole
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Structure
Formula
C19H19ClN6O2
Molecular Weight
398.854
Canonical SMILES
COc1cc(cc(Cl)n1)-c1nc(no1)-c1cc(C(C)C)c2c(C)nn(C)c2n1
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InChI
InChI=1S/C19H19ClN6O2/c1-9(2)12-8-13(21-18-16(12)10(3)24-26(18)4)17-23-19(28-25-17)11-6-14(20)22-15(7-11)27-5/h6-9H,1-5H3
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InChIKey
PYBOEGZYHNYMBQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.17412
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
91.75
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 145974612
ChEMBL ID
CHEMBL4215162
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: PT01837, Sphingosine 1-phosphate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000064 Chem-1 Rattus norvegicus (Rat)  1
1
IC50 > 1000 nM
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