General Information of the Compound
Compound ID
CP0410677
Compound Name
4-Methyl-N-(4-pyridin-2-yl-thiazol-2-yl)-benzamide
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Structure
Formula
C16H13N3OS
Molecular Weight
295.367
Canonical SMILES
Cc1ccc(cc1)C(=O)Nc1nc(cs1)-c1ccccn1
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InChI
InChI=1S/C16H13N3OS/c1-11-5-7-12(8-6-11)15(20)19-16-18-14(10-21-16)13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)
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InChIKey
SDXHCPILVHHMBE-UHFFFAOYSA-N
Physicochemical Property
logP
3.76582
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: 5002053
SID: 15793483
ChEMBL ID
CHEMBL348973
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 = 3200 nM
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