ELEXACAFTOR

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H34F3N7O4S
Molecular Weight	597.653
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ELEXACAFTOR

Structure Search

SMILES

C[C@@H]1CN(C2=NC(=CC=C2C(=O)NS(=O)(=O)C3=CN(C)N=C3C)N4C=CC(OCC(C)(C)C(F)(F)F)=N4)C(C)(C)C1

InChI

InChIKey=MVRHVFSOIWFBTE-INIZCTEOSA-N

InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C26H34F3N7O4S
Molecular Weight	597.653
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Thu Jul 06 19:03:10 UTC 2023` Edited by `admin` on `Thu Jul 06 19:03:10 UTC 2023`
Record UNII	RRN67GMB0V
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ELEXACAFTOR

Official Name

English

Elexacaftor [WHO-DD]

Common Name

English

ELEXACAFTOR [USAN]

Common Name

English

ELEXACAFTOR [MI]

Common Name

English

VX-445

Code

English

N-(1,3-Dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

Systematic Name

English

elexacaftor [INN]

Common Name

English

3-PYRIDINECARBOXAMIDE, N-((1,3-DIMETHYL-1H-PYRAZOL-4-YL)SULFONYL)-6-(3-(3,3,3-TRIFLUORO-2,2-DIMETHYLPROPOXY)-1H-PYRAZOL-1-YL)-2-((4S)-2,2,4-TRIMETHYL-1-PYRROLIDINYL)-

Code

English

TRIKAFTA COMPONENT ELEXACAFTOR

Brand Name

English

ELEXACAFTOR COMPONENT OF TRIKAFTA

Brand Name

English

ELEXACAFTOR [ORANGE BOOK]

Common Name

English

Classification Tree Code System Code

EU-Orphan Drug

EU/3/18/2116

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

FDA ORPHAN DRUG

647618

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

Code System Code Type Description

EPA CompTox

DTXSID901027907

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

DRUG BANK

DB15444

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

DAILYMED

RRN67GMB0V

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

PUBCHEM

134587348

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

RXCUI

2256951

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

USAN

FG-200

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

INN

11180

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

SMS_ID

100000177684

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

FDA UNII

RRN67GMB0V

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

DRUG CENTRAL

5372

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

CAS

2216712-66-0

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

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MERCK INDEX

M12166

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

LACTMED

Elexacaftor, Tezacaftor and Ivacaftor

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

NCI_THESAURUS

C169935

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

WIKIPEDIA

Elexacaftor

Created by admin on Thu Jul 06 19:03:10 UTC 2023 , Edited by admin on Thu Jul 06 19:03:10 UTC 2023

PRIMARY

Related Record Type Details


					RRN67GMB0V

EXCRETED UNCHANGED

Comments:

The concentrations of unchanged radiolabeled elexacaftor in urine were generally below the limit of quantification, indicating that renal clearance of elexacaftor is negligible in humans.

Amount:


					805SU96HKF

CYTOCHROME P450 3A5

METABOLIC ENZYME -> SUBSTRATE

Amount:


					0189J4XE1H

CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR F508 DELETED

TARGET->CORRECTOR

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR

Amount:


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE

Comments:

Based on in vitro results

Amount:

Related Record Type Details


					RRN67GMB0V

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC

Biological Half-life	PHARMACOKINETIC