ETALOCIB SODIUM

Details

Stereochemistry	ACHIRAL
Molecular Formula	C33H32FO6.Na
Molecular Weight	566.5918
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].CCCC1=C(OC2=C(C=CC=C2)C([O-])=O)C=CC=C1OCCCOC3=C(CC)C=C(C(O)=C3)C4=CC=C(F)C=C4

InChI

InChIKey=GKDIMGQSBSDJNC-UHFFFAOYSA-M

InChI=1S/C33H33FO6.Na/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23;/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula	C33H32FO6
Molecular Weight	543.602
Charge	-1
Count

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

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
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/9547580 | https://www.ncbi.nlm.nih.gov/pubmed/7786309 | https://www.ncbi.nlm.nih.gov/pubmed/8613940 | https://www.ncbi.nlm.nih.gov/pubmed/9862783 | https://www.ncbi.nlm.nih.gov/pubmed/15846111 | https://www.ncbi.nlm.nih.gov/pubmed/15172119 | https://www.ncbi.nlm.nih.gov/pubmed/17414622 | https://adisinsight.springer.com/drugs/800003262

Etalocib (LY-293111 or VML 295) is a potent and orally active leukotriene B4 receptor antagonist of the biphenylphenol class. It efficiently blocks neutrophil activation and subsequent inflammation. Additionally, it exerts antineoplastic properties through induction of cell cycle arrest and apoptosis in tumor cells. Etalocib was being developed for the treatment of inflammatory diseases and solid tumors.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Leukotriene B4 receptor 3 Target ID: CHEMBL2095160 Sources: https://www.ncbi.nlm.nih.gov/pubmed/7473568	Antagonist 2778	3.3 nM [IC50]
Leukotriene B4 receptor 1 4 Target ID: CHEMBL3911 Sources: https://www.ncbi.nlm.nih.gov/pubmed/8709092\|https://www.ncbi.nlm.nih.gov/pubmed/9862783	Antagonist 2778	25.0 nM [Ki]
Peroxisome proliferator-activated receptor gamma 111 Target ID: CHEMBL235 Sources: https://www.hindawi.com/journals/ppar/2008/827096/\|https://www.ncbi.nlm.nih.gov/pubmed/19190780	Agonist 2678

PubMed

Title	Date	PubMed
Pharmacologic actions of the second-generation leukotriene B4 receptor antagonist LY293111: in vitro studies.	1999 Jan	9862783
5-lipoxygenase: underappreciated role of a pro-inflammatory enzyme in tumorigenesis.	2010	21833182

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:34:37 GMT 2023` Edited by `admin` on `Fri Dec 15 15:34:37 GMT 2023`
Record UNII	993NUX18GO
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ETALOCIB SODIUM

Common Name

English

BENZOIC ACID, 2-(3-(3-((5-ETHYL-4'-FLUORO-2-HYDROXY(1,1'-BIPHENYL)-4-YL)OXY)PROPOXY)-2-PROPYLPHENOXY)-, MONOSODIUM SALT

Common Name

English

LY-293111 SODIUM

Code

English

VML-295

Code

English

Code System Code Type Description

FDA UNII

993NUX18GO

Created by admin on Fri Dec 15 15:34:38 GMT 2023 , Edited by admin on Fri Dec 15 15:34:38 GMT 2023

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CAS

152608-41-8

Created by admin on Fri Dec 15 15:34:38 GMT 2023 , Edited by admin on Fri Dec 15 15:34:38 GMT 2023

PRIMARY

PUBCHEM

23663993

Created by admin on Fri Dec 15 15:34:38 GMT 2023 , Edited by admin on Fri Dec 15 15:34:38 GMT 2023

PRIMARY

EPA CompTox

DTXSID40934557

Created by admin on Fri Dec 15 15:34:38 GMT 2023 , Edited by admin on Fri Dec 15 15:34:38 GMT 2023

PRIMARY

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