General Information of the Compound
Compound ID
CP0441486
Compound Name
2-(2-(1,1-Difluoro ethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl)-4-methylbenzo[d]oxazole
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Structure
Formula
C14H10F2N4OS
Molecular Weight
320.324
Canonical SMILES
Cc1cccc2oc(nc12)-c1cn2nc(sc2n1)C(C)(F)F
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InChI
InChI=1S/C14H10F2N4OS/c1-7-4-3-5-9-10(7)18-11(21-9)8-6-20-13(17-8)22-12(19-20)14(2,15)16/h3-6H,1-2H3
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InChIKey
IYVNHTZZCSWXJD-UHFFFAOYSA-N
Physicochemical Property
logP
4.01912
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
56.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 72201423
ChEMBL ID
CHEMBL3733017
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 = 508.7 nM
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