Details of the Drug

General Information of Drug (ID: DM31OGZ)

Drug Name

MONTIRELIN TETRAHYDRATE

Synonyms

NS-3; Montirelin tetrahydrate; Remnos (Nippon Shinyaku, JP); (2R,5R)-N-(2-Methyl-3-oxothiomorpholin-5-ylcarbonyl)-L-histidyl-L-prolinamide tetrahydrate

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Discontinued in Preregistration	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

480.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

8

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C17H32N6O8S
IUPAC Name: (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide;tetrahydrate
Canonical SMILES: C[C@@H]1C(=O)N[C@@H](CS1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N.O.O.O.O
InChI: InChI=1S/C17H24N6O4S.4H2O/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24;;;;/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25);4*1H2/t9-,11+,12+,13+;;;;/m1..../s1
InChIKey: LYTHVCBIYIODIA-UVZXXTSMSA-N

Cross-matching ID

PubChem CID: 53297483
TTD ID: D05NBD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyrotropin-releasing hormone receptor (TRHR)	TT4J8MF	TRFR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thyrotropin-releasing hormone receptor (TRHR)	DTT	TRHR	2.98E-01	0.11	0.61

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800001824)
2	Montirelin hydrate (NS-3), a TRH analog, improved the disturbance of consciousness caused by head concussion and pentobarbital in mice. Nihon Yakurigaku Zasshi. 1996 May;107(5):237-45.