JTC-801 FREE BASE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H25N3O2
Molecular Weight	411.4956
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC3=CC=C4N=C(C)C=C(N)C4=C3)C=C1

InChI

InChIKey=VTGBZWHPJFMTKS-UHFFFAOYSA-N

InChI=1S/C26H25N3O2/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)

HIDE SMILES / InChI

Molecular Formula	C26H25N3O2
Molecular Weight	411.4956
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/11815367 | http://adisinsight.springer.com/drugs/800016171

JTC 801 was developed by Japan Tobacco as a novel opioid receptor-like1 (ORL(1)) receptor antagonist. It was found, that JTC-801 completely antagonized the suppression of nociceptin on the forskolin-induced accumulation of cyclic AMP using ORL(1) receptor expressing HeLa cells in vitro. JTC 801 produced analgesic effects and was studied in phase II of a clinical trial for the treatment of neuropathic, cancer and postoperative pain. Nevertheless, that studies were discontinued.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Nociceptin receptor 14 Target ID: P41146 Gene ID: 4987.0 Gene Symbol: OPRL1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/11815367	Antagonist 2778		44.5 nM [Ki]

Conditions

Condition	Modality	Targets	Highest Phase	Product
Pain 614 Sources: https://business.highbeam.com/436989/article-1G1-109477099/jtc-801-japan-tobacco-discontinued-japan-uk	Primary		Phase II 1132	Unknown Approved Use Unknown

Overview

CYP3A4	CYP2C9	CYP2D6	hERG
inhibitor 1587	inhibitor 1767	inhibitor 1852

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
P-gp 1461 GLUT1 5

Drug as perpetrator

Target	Modality	Activity
GLUT1 15	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1207600#sid=103662462	no [Inhibition 2 uM]
CYP2D6 1891	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645840#sid=124892339	yes [IC50 0.2132 uM]
CYP3A4 1925	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645841#sid=124892339	yes [IC50 10.684 uM]
CYP2C9 1819	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1645842#sid=124892339	yes [IC50 26.837 uM]
P-gp 1650	inhibitor 3277 Sources: https://pubchem.ncbi.nlm.nih.gov/bioassay/1346987#sid=124892339	yes [IC50 7.4266 uM]

Sourcing

Vendor/Aggregator	ID	URL
001 Chemical	DY443024	https://www.001chemical.com/chem/search?q=DY443024
1PlusChem LLC	1P00BFKL	https://www.1pchem.com/search?query=1P00BFKL
AK Scientific	Y0327	https://aksci.com/item_detail.php?cat=Y0327
AOBIOUS INC	AOB33759	http://aobious.com/aobious/search?search_query=AOB33759
Aceschem	ACS019884	https://www.aceschem.com/catalog/search.do?q=ACS019884
ApexBio Technology	A8456	https://www.apexbt.com/catalogsearch/result/?q=A8456
AstaTech	40747	http://astatechinc.com/CPSResult.php?CRNO=40747
Axon MedChem	1805	https://www.axonmedchem.com/product/1805
BLD Pharm	BD398905	http://www.bldpharm.com/search/Search.html?keyword=BD398905
BOC Sciences	244218-51-7	http://www.bocsci.com/description.asp?cas=244218-51-7
Capot Chemical	34006	https://www.capotchem.com/search.do?q=34006
Cayman Chemical	21254	http://www.caymanchem.com/app/template/Product.vm/catalog/21254
Chem Scene	CS-0561	http://www.chemscene.com/goproductList/searchProductList?productObj=CS-0561
ChemShuttle	141611	https://www.chemshuttle.com/catalogsearch/result/?q=141611
Debye Scientific	DB-024555	https://www.debyesci.com/index.php?id=product&ext[cno]=DB-024555
Debye Scientific	DB-024556	https://www.debyesci.com/index.php?id=product&ext[cno]=DB-024556
Excenen	EX-A084	http://www.excenen.com/searchresultlist.php?id=EX-A084
Hairui	HR33035	http://www.hairuichem.com/en/product/search.do?q=HR33035
KeyOrganics	AS-55941	http://www.keyorganicsinc.com/bionet/catalogsearch/result?q=AS-55941
MedChem Express	HY-13274	https://www.medchemexpress.com/search.html?q=HY-13274&ft=&fa=&fp=
MolPort	MolPort-021-804-962	https://www.molport.com/shop/molecule-link/MolPort-021-804-962
MolPort	MolPort-023-276-451	https://www.molport.com/shop/molecule-link/MolPort-023-276-451
Molcore	MC443024	http://www.molcore.com/CatMC443024.html
Molnova	M18298	https://www.molnova.com/en/serch-list.html?keywords=M18298
MuseChem	I007461	https://www.musechem.com/product/I007461.html
Selleck Chemicals	S2722	http://www.selleckchem.com/search.html?searchDTO.searchParam=S2722
ShangHai Biochempartner	BCP000411	http://www.biochempartner.com/search_BCP000411
ShangHai Biochempartner	BCP02544	http://www.biochempartner.com/search_BCP02544
Tocris	2481	https://www.tocris.com/search.php?Type=QuickSearch&Value=2481
eMolecules	300100138	https://orderbb.emolecules.com/search/#?query=300100138
eMolecules	43473258	https://orderbb.emolecules.com/search/#?query=43473258
eMolecules	6843598	https://orderbb.emolecules.com/search/#?query=6843598
eNovation Chemicals	D320013	https://www.enovationchem.com/Products.asp?SEARCHTEXT=D320013&searchbtn.x=0&searchbtn.y=0
mcule	MCULE-2191837985	https://mcule.com/MCULE-2191837985/
mcule	MCULE-3616986313	https://mcule.com/MCULE-3616986313/

PubMed

Title	Date	PubMed
		252160468
4-Aminoquinolines: novel nociceptin antagonists with analgesic activity.	2000 Nov 30	11101358

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Other

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:42:12 GMT 2023` Edited by `admin` on `Sat Dec 16 08:42:12 GMT 2023`
Record UNII	BXU45ZH6LI
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

JTC-801 FREE BASE

Common Name

English

BENZAMIDE, N-(4-AMINO-2-METHYL-6-QUINOLINYL)-2-((4-ETHYLPHENOXY)METHYL)-

Systematic Name

English

Code System Code Type Description

FDA UNII

BXU45ZH6LI

Created by admin on Sat Dec 16 08:42:12 GMT 2023 , Edited by admin on Sat Dec 16 08:42:12 GMT 2023

PRIMARY

PUBCHEM

5311340

Created by admin on Sat Dec 16 08:42:12 GMT 2023 , Edited by admin on Sat Dec 16 08:42:12 GMT 2023

PRIMARY

EPA CompTox

DTXSID301158085

Created by admin on Sat Dec 16 08:42:12 GMT 2023 , Edited by admin on Sat Dec 16 08:42:12 GMT 2023

PRIMARY

CAS

244218-93-7

Created by admin on Sat Dec 16 08:42:12 GMT 2023 , Edited by admin on Sat Dec 16 08:42:12 GMT 2023

PRIMARY

Related Record Type Details


					BXU45ZH6LI

JTC-801 FREE BASE

ACTIVE MOIETY

Details

SMILES

InChI

DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/11815367 | http://adisinsight.springer.com/drugs/800016171

Originator

Approval Year

Targets

Conditions

Approved Use

Overview

OverviewOther

Drug as perpetrator​

Sourcing

PubMed

Sample Use Guides

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/11815367 | http://adisinsight.springer.com/drugs/800016171

Drug as perpetrator