EDONENTAN ANHYDROUS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H32N4O5S
Molecular Weight	536.642
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN(CC1=CC(=CC=C1C2=C(C=CC=C2)S(=O)(=O)NC3=NOC(C)=C3C)C4=NC=CO4)C(=O)CC(C)(C)C

InChI

InChIKey=ORJRYNKVKJAJPY-UHFFFAOYSA-N

InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)

HIDE SMILES / InChI

Molecular Formula	C28H32N4O5S
Molecular Weight	536.642
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/12502366 | https://www.ncbi.nlm.nih.gov/pubmed/12186267 | https://www.ncbi.nlm.nih.gov/pubmed/18703610 | https://adisinsight.springer.com/drugs/800015788

Edonentan (BMS 207940) is a highly selective biphenylsulfonamide endothelin A receptor antagonist. (11)C- and (18)F-labeled analogs of edonentan were evaluated of novel PET radioligands for imaging the endothelin-A receptor. Edonentan was in clinical trials for the treatment of heart failure however its development has been discontinued.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Endothelin-1 receptor 6 Target ID: P25101\|\|\|Q16433 Gene ID: 1909.0 Gene Symbol: EDNRA Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/12502366	Antagonist 2778		10.0 pM [Ki]

PubMed

Title	Date	PubMed
Simulation of the impact of atropisomer interconversion on plasma exposure of atropisomers of an endothelin receptor antagonist.	2004 Jul	15199072
Characterization of the in vitro atropisomeric interconversion rates of an endothelin A antagonist by enantioselective liquid chromatography.	2005 Jun 17	16007983
Synthesis and in vivo evaluation of novel PET radioligands for imaging the endothelin-A receptor.	2008 Sep	18703610

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:42:04 GMT 2023` Edited by `admin` on `Fri Dec 15 15:42:04 GMT 2023`
Record UNII	S5016F5ZH4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EDONENTAN ANHYDROUS

Common Name

English

BUTANAMIDE, N-((2'-(((4,5-DIMETHYL-3-ISOXAZOLYL) AMINO)SULFONYL)-4-(2-OXAZOLYL) (1,1'-BIPHENYL)-2-YL)METHYL)-N,3,3-TRIMETHYL-

Common Name

English

edonentan [INN]

Common Name

English

N-(2-(2-((4,5-DIMETHYLISOXAZOL-3-YL)SULFAMOYL)PHENYL)-5-(OXAZOL-2-YL)BENZYL)-N,3,3-TRIMETHYLBUTANAMIDE

Systematic Name

English

BMS-207940

Code

English

Classification Tree Code System Code

NCI_THESAURUS

C29707