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Substance Name: Firategrast [USAN:INN]
RN: 402567-16-2
UNII: OJY3SK9H5F
InChIKey: YLFZHHDVRSYTKT-NRFANRHFSA-N

Note

  • An orally bioavailable alpha4 beta1/alpha4 beta7 integrin antagonist designed to reduce trafficking of lymphocytes into the central nervous system.

Molecular Formula

  • C27-H27-F2-N-O6

Molecular Weight

  • 499.5073
 

Classification Code

  • Treatment of Multiple Sclerosis and Inflammatory Bowel Disease
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Names and Synonyms

Name of Substance

  • Firategrast [USAN:INN]

Synonyms

  • (1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'-(ethoxymethyl)- 2',6'-dimethoxy-, (alphaS)-
  • Firategrast
  • SB 683699
  • SB-683699
  • UNII-OJY3SK9H5F

Systematic Names

  • (1,1'-Biphenyl)-4-propanoic acid, alpha-((2,6-difluorobenzoyl)amino)-4'-(ethoxymethyl)-2',6'-dimethoxy-, (alphaS)-
  • (2S)-2-((2,6-Difluorobenzoyl)amino)-3-(4'-(ethoxymethyl)-2',6'-dimethoxybiphenyl-4- yl)propanoic acid

Registry Numbers

CAS Registry Number

  • 402567-16-2

FDA UNII

  • OJY3SK9H5F

System Generated Number

  • 0402567162

Structure Descriptors

InChI

1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1

InChIKey

YLFZHHDVRSYTKT-NRFANRHFSA-N

Smiles

c1c(c(C(N[C@H](C(O)=O)Cc2ccc(cc2)c2c(cc(cc2OC)COCC)OC)=O)c(cc1)F)F