Details of the Drug

General Information of Drug (ID: DMELUYN)

Drug Name

XP-23829

Synonyms

Methylhydrogenfumarate prodrug (multiple sclerosis), XenoPort

Indication

Disease Entry	ICD 11	Status	REF
Multiple sclerosis	8A40	Phase 2	[1]
Plaque psoriasis	EA90.0	Phase 2	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

243.26

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C11H17NO5
IUPAC Name: 4-O-[2-(diethylamino)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
Canonical SMILES: CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC
InChI: InChI=1S/C11H17NO5/c1-4-12(5-2)9(13)8-17-11(15)7-6-10(14)16-3/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKey: AKUGRXRLHCCENI-VOTSOKGWSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02173301) A Study to Assess the Efficacy and Safety of XP23829 in Subjects With Moderate-to-Severe Chronic Plaque-Type Psoriasis. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800036491)