Details of the Drug

General Information of Drug (ID: DMG8KXR)

• Drug Name: N-(Naphthalene-2-yl)ethyl-ETAV
• Synonyms: N-(Naphthalene-2-yl)ethyl-ETAV; CHEMBL493689

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 572.6
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C29H40N4O8
  IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(2-naphthalen-2-ylethylamino)-5-oxopentanoic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NCCC1=CC2=CC=CC=C2C=C1
  InChI: InChI=1S/C29H40N4O8/c1-16(2)24(29(40)41)32-26(37)17(3)31-28(39)25(18(4)34)33-27(38)22(11-12-23(35)36)30-14-13-19-9-10-20-7-5-6-8-21(20)15-19/h5-10,15-18,22,24-25,30,34H,11-14H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)/t17-,18?,22-,24-,25-/m0/s1
  InChIKey: BVNXVJDQOOZPCM-FZDDQCGTSA-N
• Cross-matching ID:
  PubChem CID: 44568837
  TTD ID: D0T2HN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Presynaptic density protein 95 (DLG4)	TT9PB26	DLG4_HUMAN	Inhibitor	[1]

References

• [1] Modified peptides as potent inhibitors of the postsynaptic density-95/N-methyl-D-aspartate receptor interaction. J Med Chem. 2008 Oct 23;51(20):6450-9.