General Information of the Compound
Compound ID
CP0086435
Compound Name
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
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Synonyms
680590-49-2
7MA
AKOS024458223
API0017731
BCP23952
BDBM50434481
CHEMBL2385132
EMPA
GTPL4037
KJPHTXTWFHVJIG-UHFFFAOYSA-N
MolPort-035-765-760
N-ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulphonyl)-amino]-N-pyridin-3-ylmethyl-acetamide
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
NCGC00386678-02
SCHEMBL1040297
ZINC95617557
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Structure
Formula
C23H26N4O4S
Molecular Weight
454.552
Canonical SMILES
CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
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InChI
InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
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InChIKey
KJPHTXTWFHVJIG-UHFFFAOYSA-N
Physicochemical Property
logP
3.03762
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
92.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 9981404
SID: 14959399
ChEMBL ID
CHEMBL2385132
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: PT01132, Orexin receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2 nM
2 Ki = 1.1 nM
Protein ID: PT02001, Orexin/Hypocretin receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 4466.84 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 nM
2 Ki = 900 nM
Clinical Information about the Compound
Drug 1 ( EMPA )
Drug Name EMPA
Target(s)
Orexin receptor type 2 (HCRTR2)
 Target Info 
Antagonist