General Information of the Compound
Compound ID
CP0407509
Compound Name
4-Methoxy-2-(2-(methylthio)imidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzo[d]thiazole
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Structure
Formula
C13H10N4OS3
Molecular Weight
334.451
Canonical SMILES
COc1cccc2sc(nc12)-c1cn2nc(SC)sc2n1
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InChI
InChI=1S/C13H10N4OS3/c1-18-8-4-3-5-9-10(8)15-11(20-9)7-6-17-12(14-7)21-13(16-17)19-2/h3-6H,1-2H3
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InChIKey
WZBZHHVVXJFVGP-UHFFFAOYSA-N
Physicochemical Property
logP
3.798
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
52.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
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: 89873594
ChEMBL ID
CHEMBL3728053
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: PT04808, Proteinase-activated receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 618 nM
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