Details of the Drug

General Information of Drug (ID: DMF6MRS)

• Drug Name: Methyl 2-(naphthalen-2-yl)benzoate
• Synonyms: CHEMBL103936; methyl 2-(naphthalen-2-yl)benzoate; SCHEMBL16683936; BDBM50090973; ZINC13809589; 2-(2-Naphthyl)benzoic acid methyl ester; 2-Naphthalen-2-yl-benzoic acid methyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 262.3
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C18H14O2
  IUPAC Name: methyl 2-naphthalen-2-ylbenzoate
  Canonical SMILES: COC(=O)C1=CC=CC=C1C2=CC3=CC=CC=C3C=C2
  InChI: InChI=1S/C18H14O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
  InChIKey: SKSUKRWKVAZHJI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44332186
  TTD ID: D0R1AE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

References

• [1] Synthesis, inhibition and binding of simple non-nitrogen inhibitors of monoamine transporters. Bioorg Med Chem. 2007 Jun 15;15(12):4159-74.