General Information of the Compound
Compound ID
CP0385556
Compound Name
6-Methyl, 4-trifluoromethyl-2-(2-(methylthio)imidazo[2,1-b][1,3,4]thiadiazol-6-yl)furopyridine
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Structure
Formula
C14H9F3N4OS2
Molecular Weight
370.381
Canonical SMILES
CSc1nn2cc(nc2s1)-c1cc2c(cc(C)nc2o1)C(F)(F)F
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InChI
InChI=1S/C14H9F3N4OS2/c1-6-3-8(14(15,16)17)7-4-10(22-11(7)18-6)9-5-21-12(19-9)24-13(20-21)23-2/h3-5H,1-2H3
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InChIKey
OQWGHVLOLUDWLH-UHFFFAOYSA-N
Physicochemical Property
logP
4.64812
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
56.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 89880967
ChEMBL ID
CHEMBL3729992
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 = 8.15 nM
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