General Information of the Compound
Compound ID
CP0448196
Compound Name
3-Chloro-N-(4-pyridin-2-yl-thiazol-2-yl)-benzamide
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Structure
Formula
C15H10ClN3OS
Molecular Weight
315.785
Canonical SMILES
Clc1cccc(c1)C(=O)Nc1nc(cs1)-c1ccccn1
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InChI
InChI=1S/C15H10ClN3OS/c16-11-5-3-4-10(8-11)14(20)19-15-18-13(9-21-15)12-6-1-2-7-17-12/h1-9H,(H,18,19,20)
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InChIKey
CXXYOXYJJIVXSW-UHFFFAOYSA-N
Physicochemical Property
logP
4.1108
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 3534313
SID: 15670418
ChEMBL ID
CHEMBL163040
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 = 4600 nM
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