Details of the Drug

General Information of Drug (ID: DMY3HEF)

Drug Name

N-Butyl-ETAV

Synonyms

N-Butyl-ETAV; CHEMBL494485

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)

474.5

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C21H38N4O8
IUPAC Name: (4S)-4-(butylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CCCCN[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O
InChI: InChI=1S/C21H38N4O8/c1-6-7-10-22-14(8-9-15(27)28)19(30)25-17(13(5)26)20(31)23-12(4)18(29)24-16(11(2)3)21(32)33/h11-14,16-17,22,26H,6-10H2,1-5H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)/t12-,13?,14-,16-,17-/m0/s1
InChIKey: DGLIBFYKWHJASP-UPKCPHKASA-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.