General Information of the Compound
Compound ID
CP0926538
Compound Name
2-methoxy-N-(2-(3-(methylthio)phenylcarbamoyl)phenyl)benzamide
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Structure
Formula
C22H20N2O3S
Molecular Weight
392.48
Canonical SMILES
COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC)c1
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InChI
InChI=1S/C22H20N2O3S/c1-27-20-13-6-4-11-18(20)22(26)24-19-12-5-3-10-17(19)21(25)23-15-8-7-9-16(14-15)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)
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InChIKey
BGBUREGPNUSDAF-UHFFFAOYSA-N
Physicochemical Property
logP
4.9217
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 90010869
ChEMBL ID
CHEMBL3718995
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 = 1330 nM
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