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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-ethyl-1-piperazinyl)-1,5-dihydro-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 (1:5)
RN: 114082-58-5
InChIKey: UBMYAIDMWAFKDP-KTPFJDCYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H34-N8-O7-S.5H2-O

Molecular Weight

  • 650.7136
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-ethyl-1-piperazinyl)-1,5-dihydro-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 (1:5)

Registry Numbers

CAS Registry Number

  • 114082-58-5

System Generated Number

  • 0114082585

Molecular Formulas

Molecular Formula

  • C30-H34-N8-O7-S.5H2-O

Molecular Formula Fragments

  • C30-H34-N8-O7-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C30H34N8O7S/c1-4-36-9-11-37(12-10-36)29-32-13-17-21(40)18(14-31-23(17)35-29)24(41)33-19(15-5-7-16(39)8-6-15)25(42)34-20-26(43)38-22(28(44)45)30(2,3)46-27(20)38/h5-8,13-14,19-20,22,27,39H,4,9-12H2,1-3H3,(H,33,41)(H,34,42)(H,44,45)(H,31,32,35,40)/t19?,20-,22+,27-/m1/s1

InChIKey

UBMYAIDMWAFKDP-KTPFJDCYSA-N

Smiles

CCN1CCN(CC1)c2[nH]c-3ncc(c(=O)c3cn2)C(=O)NC(c4ccc(cc4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1gm/kg (1000mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.