General Information of the Compound
Compound ID
CP0265012
Compound Name
US9241942, 32-11
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Structure
Formula
C20H17NO5
Molecular Weight
351.358
Canonical SMILES
Oc1ccc2cc(ccc2c1C=O)-c1ccc(o1)C(=O)N1CCOCC1
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InChI
InChI=1S/C20H17NO5/c22-12-16-15-3-1-14(11-13(15)2-4-17(16)23)18-5-6-19(26-18)20(24)21-7-9-25-10-8-21/h1-6,11-12,23H,7-10H2
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InChIKey
QWDNMMXLOUXWQG-UHFFFAOYSA-N
Physicochemical Property
logP
3.0903
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
79.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 90059090
ChEMBL ID
CHEMBL3895174
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 = 60000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 157 nM