ETRASIMOD

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NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H26F3NO3
Molecular Weight	457.4847
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ETRASIMOD

Structure Search

SMILES

OC(=O)C[C@H]1CCC2=C1NC3=CC=C(OCC4=CC(=C(C=C4)C5CCCC5)C(F)(F)F)C=C23

InChI

InChIKey=MVGWUTBTXDYMND-QGZVFWFLSA-N

InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H26F3NO3
Molecular Weight	457.4847
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 `Sat Dec 16 10:14:25 UTC 2023` Edited by `admin` on `Sat Dec 16 10:14:25 UTC 2023`
Record UNII	6WH8495MMH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ETRASIMOD

Official Name

English

(R)-2-(7-(4-CYCLOPENTYL-3-(TRIFLUOROMETHYL)BENZYLOXY)-1,2,3,4-TETRAHYDROCYCLOPENTA(B)INDOL-3-YL) ACETIC ACID

Systematic Name

English

APD334

Code

English

ETRASIMOD [USAN]

Common Name

English

APD-334(FREE ACID)

Code

English

Etrasimod [WHO-DD]

Common Name

English

CYCLOPENT(B)INDOLE-3-ACETIC ACID, 7-((4-CYCLOPENTYL-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-1,2,3,4-TETRAHYDRO-, (3R)-

Systematic Name

English

APD-334

Code

English

[(3R)-7-{[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

Systematic Name

English

etrasimod [INN]

Common Name

English

Code System Code Type Description

DRUG BANK

DB14766

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

FDA UNII

6WH8495MMH

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

DAILYMED

6WH8495MMH

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

CAS

1206123-37-6

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

NCI_THESAURUS

C166965

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

SMS_ID

100000171846

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

PUBCHEM

44623998

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

USAN

CD-137

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

INN

10435

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

ChEMBL

CHEMBL3544938

Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023

PRIMARY

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ETRASIMOD

ACTIVE MOIETY

Comments:

APD-334 is an orally available S1P1 receptor modulator, discovered by Arena internally. The company believes that APD-334 has therapeutic potential in autoimmune diseases such as ulcerative colitis. Arena states that S1P1 receptors have been demonstrated to be involved in the modulation of several biological responses, including lymphocyte trafficking from lymph nodes to the peripheral blood. By isolating subpopulations of lymphocytes in lymph nodes, fewer immune cells are available in the circulating blood to effect tissue damage.

Amount: