200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 1206123-37-6
1206123-37-6 | Etrasimod
CAS No: 1206123-37-6 Catalog No: AG003AJ2 MDL No:
Product Description
Catalog Number:
AG003AJ2
Chemical Name:
Etrasimod
CAS Number:
1206123-37-6
Molecular Formula:
C26H26F3NO3
Molecular Weight:
457.4847
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:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
457.186g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
457.493g/mol
Monoisotopic Mass:
457.186g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.