General Information of the Compound
Compound ID
CP0132925
Compound Name
US8614253, 43-35
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Structure
Formula
C15H9FO2S
Molecular Weight
272.3
Canonical SMILES
Oc1c(F)cc(cc1C=O)-c1csc2ccccc12
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InChI
InChI=1S/C15H9FO2S/c16-13-6-9(5-10(7-17)15(13)18)12-8-19-14-4-2-1-3-11(12)14/h1-8,18H
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InChIKey
AZKUQPBVKUNNPI-UHFFFAOYSA-N
Physicochemical Property
logP
4.2255
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 59599752
ChEMBL ID
CHEMBL3660427
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: PT02289, Serine/threonine-protein kinase/endoribonuclease IRE1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 461 nM