ELUXADOLINE

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NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H35N5O5
Molecular Weight	569.6508
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ELUXADOLINE

Structure Search

SMILES

COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C3=CC=CC=C3)C(=O)[C@@H](N)CC4=C(C)C=C(C=C4C)C(N)=O)C=C1C(O)=O

InChI

InChIKey=QFNHIDANIVGXPE-FNZWTVRRSA-N

InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C32H35N5O5
Molecular Weight	569.6508
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 04:50:34 UTC 2023` Edited by `admin` on `Sat Dec 16 04:50:34 UTC 2023`
Record UNII	45TPJ4MBQ1
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ELUXADOLINE

Official Name

English

ELUXADOLINE [MI]

Common Name

English

VIBERZI

Brand Name

English

ELUXADOLINE [NFLIS-DRUG]

Common Name

English

ELUXADOLINE [ORANGE BOOK]

Common Name

English

JNJ-27018966

Code

English

BENZOIC ACID, 5-((((2S)-2-AMINO-3-(4-(AMINOCARBONYL)-2,6-DIMETHYLPHENYL)-1-OXOPROPYL)((1S)-1-(5-PHENYL-1H-IMIDAZOL-2-YL)ETHYL)AMINO)METHYL)-2-METHOXY-

Common Name

English

ELUXADOLINE [USAN]

Common Name

English

5-((2-AMINO-3-(4-CARBAMOYL-2,6-DIMETHYLPHENYL)-N-(1-(5-PHENYL-1H-IMIDAZOL-2-YL)ETHYL)PROPANAMIDO)METHYL)-2-METHOXYBENZOIC ACID

Systematic Name

English

5-((((2S)-2-AMINO-3-(4-CARBAMOYL-2,6-DIMETHYLPHENYL)PROPANOYL)((1S)-1-(4-PHENYL-1H-IMIDAZOL-2-YL)ETHYL)AMINO(METHYL)-2-METHOXYBENZOIC ACID

Systematic Name

English

eluxadoline [INN]

Common Name

English

Eluxadoline [WHO-DD]

Common Name

English

Classification Tree Code System Code

WHO-ATC

A07DA06

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

NDF-RT

N0000191867

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

Code System Code Type Description

INN

9749

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

PRIMARY

USAN

ZZ-82

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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CAS

864821-90-9

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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SMS_ID

100000161317

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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WIKIPEDIA

Eluxadoline

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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PUBCHEM

11250029

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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LACTMED

Eluxadoline

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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IUPHAR

7691

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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DRUG BANK

DB09272

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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CHEBI

85980

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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EVMPD

SUB175259

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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ChEMBL

CHEMBL2159122

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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NCI_THESAURUS

C166725

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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DAILYMED

45TPJ4MBQ1

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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EPA CompTox

DTXSID70235589

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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FDA UNII

45TPJ4MBQ1

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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NDF-RT

N0000191866

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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Opioid mu-Receptor Agonists [MoA]

MERCK INDEX

m11882

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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RXCUI

1653781

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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RxNorm

DRUG CENTRAL

5001

Created by admin on Sat Dec 16 04:50:34 UTC 2023 , Edited by admin on Sat Dec 16 04:50:34 UTC 2023

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Related Record Type Details


					1PE72K8X46

MU-TYPE OPIOID RECEPTOR

TARGET -> AGONIST

Amount:


					AIN96D6SGL

OATP1B1

TRANSPORTER -> INHIBITOR

Interaction Type:

WEAK

Amount:


					WCI46BYD7T

BSEP

TRANSPORTER -> SUBSTRATE

Comments:

Based on in-vitro studies, eluxadoline appears to be a substrate for OAT3, OATP1B1, BSEP, and MRP2

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> INHIBITOR

Comments:

In an in-vitro study, eluxadoline appears to show time-dependent inhibition of CYP3A4 at 50 μM, a concentration that can be achieved in the gut (Igut is estimated to be 700 μM).

Amount:


					AIN96D6SGL

OATP1B1

TRANSPORTER -> SUBSTRATE

Comments:

Based on in-vitro studies, eluxadoline appears to be a substrate for OAT3, OATP1B1, BSEP, and MRP2

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					7U4JQA48TT

ELUXADOLINE DIHYDROCHLORIDE

SALT/SOLVATE -> PARENT

Amount:


					4AF605U6JN

MRP-2

TRANSPORTER -> SUBSTRATE

Comments:

Based on in-vitro studies, eluxadoline appears to be a substrate for OAT3, OATP1B1, BSEP, and MRP2

Amount:


					EV0PWK6TT6

DELTA-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Amount:


					2BJ58BX78W

KAPPA-TYPE OPIOID RECEPTOR

TARGET -> AGONIST

Amount:


					45TPJ4MBQ1

EXCRETED UNCHANGED

Comments:

On average, 0.12% of the administered dose was recovered from urine up to 192 hours post-dose and 82% was recovered from feces up to 336 hours post-dose. The percentage of radioactivity excreted as unchanged drug vs. metabolites in urine and feces was not assessed in this study.

Amount:


					ZWJ2Y6JZWY

OAT-3

TRANSPORTER -> SUBSTRATE

Comments:

Based on in-vitro studies, eluxadoline appears to be a substrate for OAT3, OATP1B1, BSEP, and MRP2

Amount:

Related Record Type Details


					45TPJ4MBQ1

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC

Tmax	PHARMACOKINETIC				SINGLE DOSE ADMINISTRATION