General Information of the Compound
Compound ID
CP0240985
Compound Name
US8614253, 26-7
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Structure
Formula
C13H12O3S
Molecular Weight
248.303
Canonical SMILES
COc1cc(cc(C=O)c1O)-c1ccc(C)s1
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InChI
InChI=1S/C13H12O3S/c1-8-3-4-12(17-8)9-5-10(7-14)13(15)11(6-9)16-2/h3-7,15H,1-2H3
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InChIKey
MSVPDYYUKAKQHT-UHFFFAOYSA-N
Physicochemical Property
logP
3.25022
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
17

"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: 59599707
ChEMBL ID
CHEMBL3660379
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 = 743 nM