ELAGOLIX

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H30F5N3O5
Molecular Weight	631.5897
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ELAGOLIX

Structure Search

SMILES

COC1=CC=CC(=C1F)C2=C(C)N(CC3=C(C=CC=C3F)C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C4=CC=CC=C4)C2=O

InChI

InChIKey=HEAUOKZIVMZVQL-VWLOTQADSA-N

InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H30F5N3O5
Molecular Weight	631.5897
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 `Fri Dec 15 16:32:59 UTC 2023` Edited by `admin` on `Fri Dec 15 16:32:59 UTC 2023`
Record UNII	5B2546MB5Z
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ELAGOLIX

Official Name

English

elagolix [INN]

Common Name

English

Elagolix [WHO-DD]

Common Name

English

ELAGOLIX [USAN]

Common Name

English

NBI-56418

Code

English

4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)- 4-METHYL-2,6-DIOXO-3,6-DIHYDROPYRIMIDIN-1(2H)-YL)-1-PHENYLETHYL)AMINO)BUTANOIC ACID

Systematic Name

English

ELAGOLIX [MI]

Common Name

English

BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C241

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

NCI_THESAURUS

C2092

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

Code System Code Type Description

DRUG CENTRAL

5293

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

CAS

834153-87-6

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

SMS_ID

100000174590

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

EPA CompTox

DTXSID40232348

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

LACTMED

Elagolix

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

MERCK INDEX

m4850

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

Merck Index

WIKIPEDIA

Elagolix

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

FDA UNII

5B2546MB5Z

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

NCI_THESAURUS

C153373

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

PUBCHEM

11250647

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

MESH

C539351

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

USAN

TT-67

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

DRUG BANK

DB11979

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

INN

8983

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

RXCUI

2049846

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

ChEMBL

CHEMBL1208155

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

DAILYMED

5B2546MB5Z

Created by admin on Fri Dec 15 16:32:59 UTC 2023 , Edited by admin on Fri Dec 15 16:32:59 UTC 2023

PRIMARY

Related Record Type Details


					L0423Z5LDW

CYTOCHROME P450 2C8

TARGET -> INHIBITOR

Qualification:

Ki

Amount:


					76UB6O122H

ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2

TRANSPORTER -> INHIBITOR


					PUO0521HZV

CYTOCHROME P450 3A4

TARGET -> INDUCER


					5948VUI423

ELAGOLIX SODIUM

SALT/SOLVATE -> PARENT


					MJK4KMT12V

GONADOTROPIN-RELEASING HORMONE RECEPTOR

TARGET -> INHIBITOR

Qualification:

IC50

Amount:


					L9DP834D1P

CYTOCHROME P450 2C9

TARGET -> INDUCER


					PUO0521HZV

CYTOCHROME P450 3A4

TARGET -> INHIBITOR

Qualification:

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Amount:


					0UY97CSG1T

CYTOCHROME P450 2B6

TARGET -> INDUCER


					66DDF797LP

OATP-8

TRANSPORTER -> INHIBITOR


					AIN96D6SGL

OATP1B1

TRANSPORTER -> INHIBITOR


					5B2546MB5Z

ELAGOLIX

EXCRETED UNCHANGED

Qualification:

URINE

Amount:


					L0423Z5LDW

CYTOCHROME P450 2C8

TARGET -> INDUCER


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE


					5B2546MB5Z

ELAGOLIX

EXCRETED UNCHANGED

Qualification:

FECAL

Amount:


					081I12ZA58

CYTOCHROME P450 2C19

TARGET -> INDUCER


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> INHIBITOR


					805SU96HKF

CYTOCHROME P450 3A5

TARGET -> INHIBITOR

Qualification:

Ki

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR


					AIN96D6SGL

OATP1B1

TRANSPORTER -> SUBSTRATE


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Amount:


					L0423Z5LDW

CYTOCHROME P450 2C8

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MINOR


					081I12ZA58

CYTOCHROME P450 2C19

TARGET -> INHIBITOR

Qualification:

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Amount:


					8E4LAA4357

CYTOCHROME P450 2D6

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

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Related Record Type Details


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METABOLITE -> PARENT

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ELAGOLIX

ACTIVE MOIETY

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

Biological Half-life	PHARMACOKINETIC				DOSE

Tmax	PHARMACOKINETIC				DOSE