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]
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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
CAS Number: 244218-51-7
TTD ID: D08SNL

Combinatorial Drugs (CBD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.