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1306760-87-1 | Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-
CAS No: 1306760-87-1 Catalog No: AG000USL MDL No:MFCD28386168
Product Description
Catalog Number:
AG000USL
Chemical Name:
Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-
CAS Number:
1306760-87-1
Molecular Formula:
C23H24N4O3
Molecular Weight:
404.4617
MDL Number:
MFCD28386168
IUPAC Name:
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
InChI:
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChI Key:
XRVDGNKRPOAQTN-FQEVSTJZSA-N
SMILES:
OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)C#N)OC(C)C
UNII:
Z80293URPV
Properties
Complexity:
609
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
404.185g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
404.47g/mol
Monoisotopic Mass:
404.185g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Ozanimod (RPC1063), a selective S1PR1 and S1PR5 modulator, reduces chronic inflammation and alleviates kidney pathology in murine systemic lupus erythematosus. | PloS one 20180101 |
| Ozanimod (RPC1063) is a potent sphingosine-1-phosphate receptor-1 (S1P1 ) and receptor-5 (S1P5 ) agonist with autoimmune disease-modifying activity. | British journal of pharmacology 20160601 |
| Full pharmacological efficacy of a novel S1P1 agonist that does not require S1P-like headgroup interactions. | Molecular pharmacology 20081101 |
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