General Information of the Compound
Compound ID
CP0132927
Compound Name
US8614253, 43-37
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Structure
Formula
C17H17NO4
Molecular Weight
299.326
Canonical SMILES
COc1cc(cc(C=O)c1O)-c1cccc(c1)C(=O)N(C)C
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InChI
InChI=1S/C17H17NO4/c1-18(2)17(21)12-6-4-5-11(7-12)13-8-14(10-19)16(20)15(9-13)22-3/h4-10,20H,1-3H3
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InChIKey
RXHNRHHFIVPMRK-UHFFFAOYSA-N
Physicochemical Property
logP
2.5821
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 59599847
ChEMBL ID
CHEMBL3660429
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 = 80000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 413 nM