General Information of the Compound
Compound ID
CP0127459
Compound Name
N-(6-methoxypyridin-3-yl)-1,2-dimethyl-N-[[5-(2-methylphenyl)pyridin-2-yl]methyl]imidazole-4-sulfonamide
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Structure
Formula
C24H25N5O3S
Molecular Weight
463.563
Canonical SMILES
COc1ccc(cn1)N(Cc1ccc(cn1)-c1ccccc1C)S(=O)(=O)c1cn(C)c(C)n1
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InChI
InChI=1S/C24H25N5O3S/c1-17-7-5-6-8-22(17)19-9-10-20(25-13-19)15-29(21-11-12-23(32-4)26-14-21)33(30,31)24-16-28(3)18(2)27-24/h5-14,16H,15H2,1-4H3
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InChIKey
GNURBBYUBWBREM-UHFFFAOYSA-N
Physicochemical Property
logP
3.89804
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
90.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 25212177
SID: 57553759
ChEMBL ID
CHEMBL456263
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 0.7943 nM
   TI
   LI
   LO
   TS
2
Ki = 12.59 nM
   TI
   LI
   LO
   TS