Details of the Drug

General Information of Drug (ID: DMGN5QD)

Drug Name
protirelin
Synonyms 24305-27-9; Hirtonin; TRH-SR, Takeda; protirelin
Indication
Disease Entry ICD 11 Status REF
Central nervous system disease 8A04-8D87 Approved [1]
Therapeutic Class
Neurology Agents
ATC Code
V04CJ02: protirelin
V04CJ: Tests for thyreoidea function
V04C: OTHER DIAGNOSTIC AGENTS
V04: DIAGNOSTIC AGENTS
V: VARIOUS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 362.38
Logarithm of the Partition Coefficient (xlogp) -2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H22N6O4
IUPAC Name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N
InChI
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
InChIKey
XNSAINXGIQZQOO-SRVKXCTJSA-N
Cross-matching ID
PubChem CID
638678
ChEBI ID
CHEBI:35940
CAS Number
24305-27-9
UNII
5Y5F15120W
DrugBank ID
DB09421
TTD ID
D08BTB
INTEDE ID
DR2128
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Pyrrolidone-carboxylate peptidase (PGPI)
Main DME 		DEVDR46 PGPI_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Central nervous system disease
ICD Disease Classification 8A04-8D87
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
Pyrrolidone-carboxylate peptidase (PGPI) DME PGPEP1 4.37E-02 1.66E-01 8.17E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Company report (takeda)
3 Marginal involvement of pyroglutamyl aminopeptidase I in metabolism of thyrotropin-releasing hormone in rat brain. Biol Pharm Bull. 2004 Aug;27(8):1197-201.