ETRASIMOD

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

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	MOL RATIO 1 MOL RATIO (average)

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

Approval Year

Substance Class	Chemical
Record UNII	6WH8495MMH
Record Status	`Validated (UNII)`
Record Version

Show entries

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

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Code System

Code

Type

Description

DRUG BANK

DB14766

PRIMARY

FDA UNII

6WH8495MMH

PRIMARY

DAILYMED

6WH8495MMH

PRIMARY

CAS

1206123-37-6

PRIMARY

NCI_THESAURUS

C166965

PRIMARY

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Related Record

Type

Details


					G72T8FL60W

SPHINGOSINE 1-PHOSPHATE RECEPTOR 1

TARGET -> AGONIST

Qualification:

EC50

Amount:

6.1 NANOMOLAR (average)


					3UW2OFC4M0

SPHINGOSINE 1-PHOSPHATE RECEPTOR 5

TARGET->PARTIAL AGONIST

Comments:

Relative efficacY of 63% of S1P1 activity 73%

Qualification:

EC50

Amount:

24.4 (average)


					6WH8495MMH

ETRASIMOD

EXCRETED UNCHANGED

Qualification:

FECAL

Amount:

MOLE PERCENT OF AMOUNT ADMINISTERED 11.2 % (average)


					MXE5EMA09L

ETRASIMOD ARGININE

SALT/SOLVATE -> PARENT

Amount:


					71TF1I38OY

SPHINGOSINE 1-PHOSPHATE RECEPTOR 4

TARGET->PARTIAL AGONIST

Comments:

Relative efficacY of 63% of S1P1 activity

Qualification:

EC50

Amount:

147 NANOMOLAR (average)

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Related Record

Type

Details


					EJ5DH6Q9GH

ETRASIMOD METABOLITE M3

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

FECAL; PLASMA; URINE

Amount:

MOLE PERCENT OF AMOUNT ADMINISTERED 8.3 % (average)
OF CIRCULATING IN PLASMA


					EJ5DH6Q9GH

ETRASIMOD METABOLITE M3

PARENT -> METABOLITE

Qualification:

FECAL

Amount:

MOLE PERCENT OF AMOUNT ADMINISTERED 22.1 % (average)


					3B5VKU5F9L

ETRASIMOD METABOLITE M6

METABOLITE -> PARENT

Amount:

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Related Record

Type

Details


					6WH8495MMH

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:

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