Details of the Drug

General Information of Drug (ID: DMV3UN4)

Drug Name
JTC-801
Synonyms
UNII-BXU45ZH6LI; BXU45ZH6LI; 244218-93-7; CHEMBL140979; N-(4-amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide; N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide; JTC-801 free base; AC1NSKGH; SCHEMBL4916443; GTPL1692; CHEBI:92314; MolPort-021-804-962; ZINC602902; BCPP000197; BDBM50094634; N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]Benzamide; Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-; SB19531; BCP9000806; NCGC00161418-01; NCGC00161418-02
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Discontinued in Phase 2 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 448
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C26H26ClN3O2
IUPAC Name
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide;hydrochloride
Canonical SMILES
CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N.Cl
InChI
InChI=1S/C26H25N3O2.ClH/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25;/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30);1H
InChIKey
NQLIYKXNAXKMBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311339
ChEBI ID
CHEMBL531742
CAS Number
244218-51-7
UNII
BXU45ZH6LI
DrugBank ID
DB17033
TTD ID
D08SNL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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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
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) 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
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
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: 1692).
2 Nociceptin receptor antagonist JTC-801 inhibits nitrous oxide-induced analgesia in mice. J Anesth. 2009;23(2):301-3.