Details of the Drug

General Information of Drug (ID: DMSE9TH)

Drug Name

MT-1303

Indication

Disease Entry	ICD 11	Status	REF
Crohn disease	DD70	Phase 2	[1]
Multiple sclerosis	8A40	Phase 2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

413.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C19H31ClF3NO3
IUPAC Name: 2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
Canonical SMILES: CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F.Cl
InChI: InChI=1S/C19H30F3NO3.ClH/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25;/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3;1H
InChIKey: GEDVJGOVRLHFQG-UHFFFAOYSA-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
Sphingosine-1-phosphate receptor 1 (S1PR1)	TT9JZCK	S1PR1_HUMAN	Modulator	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Crohn disease

ICD Disease Classification

DD70

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Sphingosine-1-phosphate receptor 1 (S1PR1)	DTT	S1PR1	1.41E-119	-2.24	-3.66

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	ClinicalTrials.gov (NCT01890655) Extension Study of MT-1303. U.S. National Institutes of Health.
3	Sphingosine 1-Phosphate Receptor Modulators in Multiple Sclerosis. CNS Drugs. 2015 Jul;29(7):565-75.