General Information of the Compound
Compound ID
CP0382986
Compound Name
ATX inhibitor 8
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Structure
Formula
C16H13ClN2O
Molecular Weight
284.746
Canonical SMILES
Cc1nc2ccccn2c(=O)c1Cc1ccc(Cl)cc1
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InChI
InChI=1S/C16H13ClN2O/c1-11-14(10-12-5-7-13(17)8-6-12)16(20)19-9-3-2-4-15(19)18-11/h2-9H,10H2,1H3
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InChIKey
NESQEWQWUASHHB-UHFFFAOYSA-N
Physicochemical Property
logP
3.24712
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
34.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 12527417
ChEMBL ID
CHEMBL4520245
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 300 nM
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