General Information of the Compound
Compound ID
CP0506369
Compound Name
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
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Structure
Formula
C14H13N3O3S3
Molecular Weight
367.477
Canonical SMILES
Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3cccs3)nc12
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InChI
InChI=1S/C14H13N3O3S3/c1-9-4-2-5-10-13(9)17-14(22-10)16-11(18)8-15-23(19,20)12-6-3-7-21-12/h2-7,15H,8H2,1H3,(H,16,17,18)
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InChIKey
WEBVJYSWMVKMFV-UHFFFAOYSA-N
Physicochemical Property
logP
2.58322
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
88.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 22422193
ChEMBL ID
CHEMBL2070721
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 1584.89 nM
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