General Information of the Compound
Compound ID
CP0132934
Compound Name
US8614253, 32-1
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Structure
Formula
C23H21NO3
Molecular Weight
359.425
Canonical SMILES
Oc1ccc2cc(ccc2c1C=O)-c1cccc(c1)C(=O)N1CCCCC1
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InChI
InChI=1S/C23H21NO3/c25-15-21-20-9-7-17(13-18(20)8-10-22(21)26)16-5-4-6-19(14-16)23(27)24-11-2-1-3-12-24/h4-10,13-15,26H,1-3,11-12H2
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InChIKey
UDVBIKIZAPQBIF-UHFFFAOYSA-N
Physicochemical Property
logP
4.651
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 59599804
ChEMBL ID
CHEMBL3665050
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 = 1345 nM