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
CHEMBL1472
CAS Number
24305-27-9
UNII
5Y5F15120W
DrugBank ID
DB09421
TTD ID
D08BTB
INTEDE ID
DR2128
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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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.