Details of the Drug

General Information of Drug (ID: DMUXMGN)

Drug Name

4991W93

Synonyms

UNII-EP9X802T0C; EP9X802T0C; 171549-56-7; SCHEMBL7838123; SCHEMBL7838126; 2-Oxazolidinone, 4-((3-(trans-3-(dimethylamino)cyclobutyl)-1H-indol-5-yl)methyl)-, (4S)-; LS-192216; 4991-W-93

Indication

Disease Entry	ICD 11	Status	REF
Migraine	8A80	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H23N3O2
IUPAC Name: (4S)-4-[[3-[3-(dimethylamino)cyclobutyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Canonical SMILES: CN(C)C1CC(C1)C2=CNC3=C2C=C(C=C3)C[C@H]4COC(=O)N4
InChI: InChI=1S/C18H23N3O2/c1-21(2)14-7-12(8-14)16-9-19-17-4-3-11(6-15(16)17)5-13-10-23-18(22)20-13/h3-4,6,9,12-14,19H,5,7-8,10H2,1-2H3,(H,20,22)/t12?,13-,14?/m0/s1
InChIKey: JLDUTSKKXXJGGG-MOKVOYLWSA-N

Cross-matching ID

PubChem CID: 9818279
CAS Number: 171549-56-7
TTD ID: D01EBJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Modulator	[2]

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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 800009029)
2	CGRP and its receptors provide new insights into migraine pathophysiology. Nat Rev Neurol. 2010 Oct;6(10):573-82.