ESAXERENONE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H21F3N2O4S
Molecular Weight	466.473
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0
Stereo Comments	AXIAL, S

SHOW SMILES / InChI

Structure of ESAXERENONE

Structure Search

SMILES

CC1=C(N(CCO)C=C1C(=O)NC2=CC=C(C=C2)S(C)(=O)=O)C3=C(C=CC=C3)C(F)(F)F

InChI

InChIKey=NOSNHVJANRODGR-UHFFFAOYSA-N

InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

HIDE SMILES / InChI

Molecular Formula	C22H21F3N2O4S
Molecular Weight	466.473
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:13:40 UTC 2023` Edited by `admin` on `Sat Dec 16 09:13:40 UTC 2023`
Record UNII	N62TGJ04A1
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ESAXERENONE

Official Name

English

esaxerenone [INN]

Common Name

English

Esaxerenone [WHO-DD]

Common Name

English

1H-PYRROLE-3-CARBOXAMIDE, 1-(2-HYDROXYETHYL)-4-METHYL-N-(4-(METHYLSULFONYL)PHENYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-, (5S)-

Systematic Name

English

XL-550

Code

English

CS-3150

Common Name

English

ESAXERENONE [JAN]

Common Name

English

Code System Code Type Description

INN

10230

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

FDA UNII

N62TGJ04A1

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

CAS

880780-76-7

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY

PUBCHEM

25052023

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

EPA CompTox

DTXSID601336896

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

ChEMBL

CHEMBL3545393

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

SMS_ID

300000008644

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

DRUG BANK

DB15207

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

CAS

1632006-28-0

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

NCI_THESAURUS

C174741

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

WIKIPEDIA

Esaxerenone

Created by admin on Sat Dec 16 09:13:40 UTC 2023 , Edited by admin on Sat Dec 16 09:13:40 UTC 2023

PRIMARY

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					N62TGJ04A1

EXCRETED UNCHANGED

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FECAL

Amount:


					N62TGJ04A1

EXCRETED UNCHANGED

Qualification:

URINE

Amount:


					76UB6O122H

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					JJZ15LK21F

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					05YBN8CRV7

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FECAL; URINE


					LI5TPS2T7K

DES(HYDROXYETHYL) ESAXERENONE

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Qualification:

PLASMA


					N0CN56YYD6

1-DE(HYDROXYETHYL)-1-ACETIC ACID-ESAXERENONE

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					1HXC40KY9M

DE(AMIDE)-O-GLUCURONIDE ESAXERENONE

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the sum of the excretion ratio of M11 and M12 was approximately 13%.

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Amount:


					N0CN56YYD6

1-DE(HYDROXYETHYL)-1-ACETIC ACID-ESAXERENONE

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Qualification:

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Amount:


					H2IEW797ZX

DE(AMIDE)-ACYL-GLUCURONIDE ESAXERENONE

METABOLITE -> PARENT

Qualification:

URINE

Amount:

Related Record Type Details


					N62TGJ04A1

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC				ORAL ADMINISTRATION SINGLE DOSE

Tmax	PHARMACOKINETIC				SINGLE DOSE ORAL ADMINISTRATION

blood-to-plasma ratio	PHARMACOKINETIC