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Substance Name: Domitroban calcium anhydrous
RN: 132747-47-8
UNII: 151S9A327U
InChIKey: CWOWCGMKFUVBRQ-NBGZWUPPSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C40-H52-N2-O8-S2.Ca

Molecular Weight

  • 793.0668
 
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Names and Synonyms

Name of Substance

  • Domitroban calcium anhydrous

Synonyms

  • (+)-5Z-(1R,2S,3S,4S)-7-(3-(Phenylsulfonylamino)bicyclo(2.2.1)hept-2-yl)heptenoic acid calcium
  • S 1452
  • UNII-151S9A327U

Systematic Name

  • 5-Heptenoic acid, 7-(3-((phenylsulfonyl)amino)bicyclo(2.2.1)hept-2-yl)-, calcium salt, hydrate (2:1:2) (1R-(1-alpha,2-alpha(Z),3-beta,4-alpha))-

Registry Numbers

CAS Registry Number

  • 132747-47-8

FDA UNII

  • 151S9A327U

System Generated Number

  • 0132747478

Molecular Formulas

Molecular Formula

  • C40-H52-N2-O8-S2.Ca

Molecular Formula Fragments

  • C40-H52-N2-O8-S2
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/2C20H27NO4S.Ca/c2*22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17;/h2*1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23);/q;;+2/p-2/b2*6-1-;/t2*15-,16+,18+,20+;/m11./s1

InChIKey

CWOWCGMKFUVBRQ-NBGZWUPPSA-L

Smiles

[Ca+2].[O-]C(=O)CCC\C=C/C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c3ccccc3.[O-]C(=O)CCC\C=C/C[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4NS(=O)(=O)c6ccccc6

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 1gm/kg (1000mg/kg)   Cardiovascular Drug Reviews. Vol. 10, Pg. 280, 1992.
rat LD50 oral > 2gm/kg (2000mg/kg)   Cardiovascular Drug Reviews. Vol. 10, Pg. 280, 1992.