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]
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) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
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
ChEBI ID
CHEMBL178707
TTD ID
D0TV4N
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.