General Information of the Compound
Compound ID
CP0219995
Compound Name
5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-ethoxy-N-phenylbenzamide
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Structure
Formula
C28H34N4O7S
Molecular Weight
570.668
Canonical SMILES
CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(c1)C(=O)Nc1ccccc1
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InChI
InChI=1S/C28H34N4O7S/c1-5-37-24-14-13-21(16-22(24)27(33)30-20-11-9-8-10-12-20)31-28(34)29-18-19-15-26(39-7-3)23(32-40(4,35)36)17-25(19)38-6-2/h8-17,32H,5-7,18H2,1-4H3,(H,30,33)(H2,29,31,34)
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InChIKey
FJXTYNUXLXNTMH-UHFFFAOYSA-N
Physicochemical Property
logP
4.8282
Rotatable Bonds
13
Heavy Atom Count
40
Polar Areas
144.09
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 145959169
ChEMBL ID
CHEMBL4161593
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 = 3720 nM
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