General Information of the Compound
Compound ID
CP0178199
Compound Name
Agomelatine
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Synonyms
AGO 178
AGO-178
AGO178
Agomelatine
Agomelatine [INN]
Agomelatine(INN)
N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide
N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide
N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
S 20098
S-20098
S20098
Thymanax
Valdoxan
Valdoxan (TN)
Valdoxan, Melitor, Thymanax, Agomelatine
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Structure
Formula
C15H17NO2
Molecular Weight
243.306
Canonical SMILES
COc1ccc2cccc(CCNC(C)=O)c2c1
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InChI
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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InChIKey
YJYPHIXNFHFHND-UHFFFAOYSA-N
CAS
138112-76-2
Physicochemical Property
logP
2.527
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 82148
SID: 12014766
ChEMBL ID
CHEMBL10878
DrugBank ID
DB06594
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: PT00939, 5-hydroxytryptamine receptor 2C
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Ki = 707.95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 708 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 630 nM
Protein ID: PT01843, Melatonin receptor type 1A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  7
1
EC50 = 0.1995 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 1.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 1.56 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
EC50 = 1.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
Ki = 0.12 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
Ki = 0.1202 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
Ki = 0.06 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  7
1
EC50 = 0.06918 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 0.18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 0.21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
Ki = 0.27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
Ki = 0.3802 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
Ki = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.45 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Agomelatine )
Drug Name Agomelatine
Company Servier
Indication
Major depressive disorder
Withdrawn from market
Target(s)
Melatonin receptor type 1A (MTNR1A)
 Target Info 
Agonist