Details of the Drug

General Information of Drug (ID: DMJ6P9U)

Drug Name

T-226296

Synonyms

N-[6-(Dimethylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide; T 226296; CHEMBL178707; 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; PDSP1_000981; LS-44229; LS-193063; SCHEMBL5582818; GTPL1314; GXAQELJVODWLDD-UHFFFAOYSA-N; BDBM50150715; PDSP2_000965; KB-80782; T226296; 102690-EP2272841A1; 102690-EP2301936A1; N-[6-(dimethylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide; LS-193063; S-20951

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Preclinical	[1]
Atrial fibrillation	BC81.3	Investigative	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

402.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C26H27FN2O
IUPAC Name: N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
Canonical SMILES: CN(C)CC1CCC2=C(C1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F
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)
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9865843
TTD ID: D0TV4N

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Antagonist	[3]
Voltage-gated potassium channel Kv1.5 (KCNA5)	TTW0CMT	KCNA5_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1314).
2	New antiarrhythmic agents for atrial fibrillation and atrial flutter. Expert Opin Emerg Drugs. 2005 May;10(2):311-22.
3	Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.