Name: Name:Etrasimod
Brand: Angene
SKU: AG003AJ2
Rating: 90 (10 reviews)

Etrasimod

CAS No.:

1206123-37-6

Catalog Number:

AG003AJ2

Molecular Formula:

C26H26F3NO3

Molecular Weight:

457.4847

Pack Size

Purity

Availability

Location

Price(USD)

Quantity

1mg

≥95%

1 week

United States

$105

- +

5mg

≥95%

1 week

United States

$264

- +

10mg

99%

1 week

United States

$418

- +

25mg

≥95%

1 week

United States

$847

- +

Product Description

Catalog Number:

AG003AJ2

Chemical Name:

Etrasimod

CAS Number:

1206123-37-6

Molecular Formula:

C26H26F3NO3

Molecular Weight:

457.4847

MDL Number:

MFCD28502134

IUPAC Name:

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

InChI:

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

InChI Key:

MVGWUTBTXDYMND-QGZVFWFLSA-N

SMILES:

OC(=O)C[C@H]1CCc2c1[nH]c1c2cc(cc1)OCc1ccc(c(c1)C(F)(F)F)C1CCCC1

UNII:

6WH8495MMH

Properties

Complexity:

695

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

457.186g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

457.493g/mol

Monoisotopic Mass:

457.186g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

62.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.4

Literature

Title	Journal
Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor.	ACS medicinal chemistry letters 20141211
P2Y(1) and P2Y(2) receptors are coupled to the NO/cGMP pathway to vasodilate the rat arterial mesenteric bed.	British journal of pharmacology 20020701

Properties