General Information of the Compound
Compound ID
CP0967841
Compound Name
(R)-6-(4,6-Dichlorobenzofuran-2-yl)-2-(1-fluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
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Structure
Formula
C14H8Cl2FN3OS
Molecular Weight
356.209
Canonical SMILES
C[C@@H](F)c1nn2cc(-c3cc4c(Cl)cc(Cl)cc4o3)nc2s1
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InChI
InChI=1S/C14H8Cl2FN3OS/c1-6(17)13-19-20-5-10(18-14(20)22-13)12-4-8-9(16)2-7(15)3-11(8)21-12/h2-6H,1H3/t6-/m1/s1
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InChIKey
LPUNCLDVAIJMDW-ZCFIWIBFSA-N
Physicochemical Property
logP
5.5413
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
43.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 89880961
ChEMBL ID
CHEMBL3732780
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 = 332.8 nM
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