General Information of the Compound
Compound ID
CP0114458
Compound Name
US8614253, 43-79
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Structure
Formula
C19H19NO3
Molecular Weight
309.365
Canonical SMILES
Oc1ccc(cc1C=O)-c1cccc(c1)C(=O)N1CCCCC1
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InChI
InChI=1S/C19H19NO3/c21-13-17-12-15(7-8-18(17)22)14-5-4-6-16(11-14)19(23)20-9-2-1-3-10-20/h4-8,11-13,22H,1-3,9-10H2
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InChIKey
SKQDYNXAQUTYTR-UHFFFAOYSA-N
Physicochemical Property
logP
3.4978
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 59599767
ChEMBL ID
CHEMBL3660471
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 = 398 nM