General Information of the Compound
Compound ID
CP0574057
Compound Name
6-Methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-ol
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Structure
Formula
C14H11N3O4S
Molecular Weight
317.326
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(O)cc(OC)cc2o1
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InChI
InChI=1S/C14H11N3O4S/c1-19-7-3-10(18)8-5-12(21-11(8)4-7)9-6-17-13(15-9)22-14(16-17)20-2/h3-6,18H,1-2H3
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InChIKey
XUYVSAMSJCSGNW-UHFFFAOYSA-N
Physicochemical Property
logP
2.9268
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
82.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 72201709
ChEMBL ID
CHEMBL3731736
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 = 170.5 nM
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