Details of the Drug

General Information of Drug (ID: DMIP8NB)

Drug Name

EK-399

Synonyms

ek-399; AC1L2RJX; AC1Q5SZK; Ekk-399; (2r)-n-(2-{[(2s)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl](ethyl)amino}-2-oxoethyl)-2-{[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino}-4-(methylsulfinyl)butanamide acetate(1:1)(non-preferred name); Tyr-met(O)-gly-etphe-nhnhcoch3; 98849-86-6; Tyrosyl-methionyl(O)-glycyl-ethylphenylalanine-2-acetylhydrazide; L-Phenylalanine, L-tyrosyl-4-(methylsulfinyl)-D-2-aminobutanoylglycyl-N-ethyl-, 2-acetylhydrazide, monoacetate (salt)

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

676.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C31H44N6O9S
IUPAC Name: acetic acid;(2R)-N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanamide
Canonical SMILES: CCN([C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)C)C(=O)CNC(=O)[C@@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N.CC(=O)O
InChI: InChI=1S/C29H40N6O7S.C2H4O2/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21;1-2(3)4/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41);1H3,(H,3,4)/t23-,24+,25-,43?;/m0./s1
InChIKey: NOOIAQHTLKMMAW-VQCKKKRLSA-N

Cross-matching ID

PubChem CID: 127164
CAS Number: 98849-86-6
TTD ID: D0H1TA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor (OPR)	TTN4QDT	NOUNIPROTAC	Modulator	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004080)
2	Evaluation of the discriminative stimulus effect of an enkephalin analog, EK-399, in the rat. Nihon Yakurigaku Zasshi. 1991 Jun;97(6):361-9.