Details of the Drug

General Information of Drug (ID: DMP1EF6)

Drug Name

N-Methyl-ETAV

Synonyms

N-Methyl-ETAV; CHEMBL521656

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

432.5

Logarithm of the Partition Coefficient (xlogp)

-3.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H32N4O8
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-(methylamino)-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)NC
InChI: InChI=1S/C18H32N4O8/c1-8(2)13(18(29)30)21-15(26)9(3)20-17(28)14(10(4)23)22-16(27)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)/t9-,10?,11-,13-,14-/m0/s1
InChIKey: LOKBVOQPMLVOAY-CGTOJEAQSA-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]

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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.