Details of the Drug

General Information of Drug (ID: DMGH8WV)

Drug Name

MeTRH

Synonyms

38983-06-1; His(1-methyl)-TRH; [3H]MeTRH; (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide; [3H]Me-thyrotropin-releasing hormone; AC1NSKDH; His(1-methyl)-thyrotropin-releasing hormone; GTPL2141; GTPL2137; CTK1A8669; DTXSID50415524; pGlu-His(1(tau)-methyl)-ProNH2; [3H]pGlu-His(1(tau)-methyl)-ProNH2; L-Prolinamide, 1-methyl-5-oxo-L-prolyl-L-histidyl-; His(1-methyl)-TRH; pGlu-His(1(t)-methyl)-ProNH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

376.4

Logarithm of the Partition Coefficient (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H24N6O4
IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-5-oxopyrrolidine-2-carboxamide
Canonical SMILES: CN1[C@@H](CCC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI: InChI=1S/C17H24N6O4/c1-22-13(4-5-14(22)24)16(26)21-11(7-10-8-19-9-20-10)17(27)23-6-2-3-12(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,19,20)(H,21,26)/t11-,12-,13-/m0/s1
InChIKey: DJLHRAHTTSWYAW-AVGNSLFASA-N

Cross-matching ID

PubChem CID: 5311291
CAS Number: 38983-06-1
TTD ID: D0YA7R

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	Agonist	[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

Discovery agent

ICD Disease Classification

N.A.

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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2141).
2	Thyrotropin-releasing hormone receptor type 1 (TRH-R1), not TRH-R2, primarily mediates taltirelin actions in the CNS of mice. Neuropsychopharmacology. 2013 May;38(6):950-6.