General Information of the Compound
Compound ID
CP0526821
Compound Name
5-chloro-N-(3-ethynylphenyl)-2-hydroxybenzamide
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Structure
Formula
C15H10ClNO2
Molecular Weight
271.703
Canonical SMILES
Oc1ccc(Cl)cc1C(=O)Nc1cccc(c1)C#C
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InChI
InChI=1S/C15H10ClNO2/c1-2-10-4-3-5-12(8-10)17-15(19)13-9-11(16)6-7-14(13)18/h1,3-9,18H,(H,17,19)
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InChIKey
VOMWEDLABGMDLG-UHFFFAOYSA-N
Physicochemical Property
logP
3.2792
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 28390149
SID: 85261129
ChEMBL ID
CHEMBL2179166
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: PT04758, P2X purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 1340 nM
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