Details of the Drug

General Information of Drug (ID: DMF2D4O)

Drug Name

N-(3,4-Difluorophenyl)propyl-ETAV

Synonyms

N-(3,4-Difluorophenyl)propyl-ETAV; CHEMBL538410

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

558.6

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C25H36F2N4O8
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-(3,4-difluorophenyl)ethylamino]-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=CC(=C(C=C1)F)F
InChI: InChI=1S/C25H36F2N4O8/c1-12(2)20(25(38)39)30-22(35)13(3)29-24(37)21(14(4)32)31-23(36)18(7-8-19(33)34)28-10-9-15-5-6-16(26)17(27)11-15/h5-6,11-14,18,20-21,28,32H,7-10H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)/t13-,14?,18-,20-,21-/m0/s1
InChIKey: VPSVLXPCERTAAH-WHJBMRRRSA-N

Cross-matching ID

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.