General Information of the Compound
Compound ID
CP0413189
Compound Name
4''-Fluoro-biphenyl-4-carboxylic acid (6-dimethylaminomethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-amide
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Synonyms
LS-193063
102690-EP2272841A1
102690-EP2301936A1
331758-35-1
4'-Fluoro-N-[6-[(N,N-dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl)[1,1'-biphenyl]-4-carboxamide
4'-Fluoro-N-[6-[(N,N-dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl][1,1'-biphenyl]-4-carboxamide
BDBM50150715
CHEMBL178707
GTPL1314
GXAQELJVODWLDD-UHFFFAOYSA-N
KB-80782
LS-193063
LS-44229
N-[6-(Dimethylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
N-[6-(dimethylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
PDSP1_000981
PDSP2_000965
S-20951
SCHEMBL5582818
T 226296
T-226296
T226296
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Structure
Formula
C26H27FN2O
Molecular Weight
402.513
Canonical SMILES
CN(C)CC1CCc2cc(NC(=O)c3ccc(cc3)-c3ccc(F)cc3)ccc2C1
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InChI
InChI=1S/C26H27FN2O/c1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30)
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InChIKey
GXAQELJVODWLDD-UHFFFAOYSA-N
Physicochemical Property
logP
5.4115
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 9865843
SID: 14830622
ChEMBL ID
CHEMBL178707
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: PT01027, Melanin-concentrating hormone receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  4
1
IC50 = 5.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 43 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 38 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 5.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 5.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000863 I3.4.2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000016 IMR-32
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 872 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01388, Melanin-concentrating hormone receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 24 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( T-226296 )
Drug Name T-226296
Company Takeda
Indication
Obesity
Preclinical
Atrial fibrillation
Investigative
Target(s)
Voltage-gated potassium channel Kv1.5 (KCNA5)
 Target Info 
Blocker
Melanin-concentrating hormone receptor 1 (MCHR1)
 Target Info 
Antagonist