General Information of the Compound
Compound ID
CP0656970
Compound Name
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-naphthalene-1-carbonitrile
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Structure
Formula
C22H14N2O4S
Molecular Weight
402.431
Canonical SMILES
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
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InChI
InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)/b20-11-
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InChIKey
CEHJREUZXNARDW-JAIQZWGSSA-N
Physicochemical Property
logP
4.83628
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
88.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 25009028
SID: 56351024
ChEMBL ID
CHEMBL1671981
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: PT02513, Steroid hormone receptor ERR1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2300 nM
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