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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-2-(4-methyl-1-piperazinyl)-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:4)
RN: 114082-57-4
InChIKey: NKCANKJXLFZTGM-JHGBVSNDSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H32-N8-O7-S.4H2-O

Molecular Weight

  • 636.6868
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-2-(4-methyl-1-piperazinyl)-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:4)

Registry Numbers

CAS Registry Number

  • 114082-57-4

System Generated Number

  • 0114082574

Molecular Formulas

Molecular Formula

  • C29-H32-N8-O7-S.4H2-O

Molecular Formula Fragments

  • C29-H32-N8-O7-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C29H32N8O7S/c1-29(2)21(27(43)44)37-25(42)19(26(37)45-29)33-24(41)18(14-4-6-15(38)7-5-14)32-23(40)17-13-30-22-16(20(17)39)12-31-28(34-22)36-10-8-35(3)9-11-36/h4-7,12-13,18-19,21,26,38H,8-11H2,1-3H3,(H,32,40)(H,33,41)(H,43,44)(H,30,31,34,39)/t18?,19-,21+,26-/m1/s1

InChIKey

NKCANKJXLFZTGM-JHGBVSNDSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccc(cc3)O)NC(=O)c4cnc-5[nH]c(ncc5c4=O)N6CCN(CC6)C)C(=O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1300mg/kg (1300mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.