Details of the Drug

General Information of Drug (ID: DMIC8Z6)

Drug Name

N-Cyclohexylmethyl-ETAV

Synonyms

N-Cyclohexylmethyl-ETAV; CHEMBL494486

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): 3

Molecular Weight (mw)

514.6

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H42N4O8
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-(cyclohexylmethylamino)-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)NCC1CCCCC1
InChI: InChI=1S/C24H42N4O8/c1-13(2)19(24(35)36)27-21(32)14(3)26-23(34)20(15(4)29)28-22(33)17(10-11-18(30)31)25-12-16-8-6-5-7-9-16/h13-17,19-20,25,29H,5-12H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)/t14-,15?,17-,19-,20-/m0/s1
InChIKey: NRBYXUOJAWZKTA-VFWSWVEUSA-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.