General Information of the Compound
Compound ID
CP0264978
Compound Name
US8614253, 43-69
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Structure
Formula
C15H12O4
Molecular Weight
256.257
Canonical SMILES
COC(=O)c1ccc(cc1)-c1ccc(O)c(C=O)c1
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InChI
InChI=1S/C15H12O4/c1-19-15(18)11-4-2-10(3-5-11)12-6-7-14(17)13(8-12)9-16/h2-9,17H,1H3
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InChIKey
MPOBPGHXCKMXMR-UHFFFAOYSA-N
Physicochemical Property
logP
2.6583
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 20099801
ChEMBL ID
CHEMBL3660461
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 = 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 351 nM