General Information of the Compound
Compound ID
CP0448758
Compound Name
3,4-Dichloro-N-(4-pyridin-2-yl-thiazol-2-yl)-benzamide
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Structure
Formula
C15H9Cl2N3OS
Molecular Weight
350.23
Canonical SMILES
Clc1ccc(cc1Cl)C(=O)Nc1nc(cs1)-c1ccccn1
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InChI
InChI=1S/C15H9Cl2N3OS/c16-10-5-4-9(7-11(10)17)14(21)20-15-19-13(8-22-15)12-3-1-2-6-18-12/h1-8H,(H,19,20,21)
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InChIKey
CXSGUJMITTULMK-UHFFFAOYSA-N
Physicochemical Property
logP
4.7642
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 8924077
SID: 15673011
ChEMBL ID
CHEMBL349715
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2500 nM
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   LI
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