General Information of the Compound
Compound ID
CP0517537
Compound Name
5-[5-(1,3-oxazol-5-yl)thiophen-2-yl]-3H-2-benzofuran-1-one
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Structure
Formula
C15H9NO3S
Molecular Weight
283.308
Canonical SMILES
O=C1OCc2cc(ccc12)-c1ccc(s1)-c1cnco1
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InChI
InChI=1S/C15H9NO3S/c17-15-11-2-1-9(5-10(11)7-18-15)13-3-4-14(20-13)12-6-16-8-19-12/h1-6,8H,7H2
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InChIKey
ZZLZQMTZPMJUAW-UHFFFAOYSA-N
Physicochemical Property
logP
3.7405
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
52.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 57390865
ChEMBL ID
CHEMBL1934400
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: PT05158, Perforin-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 3180 nM
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