General Information of the Compound
Compound ID
CP0866156
Compound Name
2-ethoxy-N-(2-((3-(trifluoromethylsulfonyl)phenylamino)methyl)phenyl)benzamide
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Structure
Formula
C23H21F3N2O4S
Molecular Weight
478.492
Canonical SMILES
CCOc1ccccc1C(=O)Nc1ccccc1CNc1cccc(S(=O)(=O)C(F)(F)F)c1
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InChI
InChI=1S/C23H21F3N2O4S/c1-2-32-21-13-6-4-11-19(21)22(29)28-20-12-5-3-8-16(20)15-27-17-9-7-10-18(14-17)33(30,31)23(24,25)26/h3-14,27H,2,15H2,1H3,(H,28,29)
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InChIKey
DSOQQJJRBWCBHZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.2432
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 56593324
ChEMBL ID
CHEMBL3716811
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: PT05999, Relaxin receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 2650 nM
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