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]
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]
Molecular Interaction Atlas (MIA) 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) 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.