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CHEBI:85114 - KT 5926

ChEBI IDCHEBI:85114
ChEBI NameKT 5926
Stars
DefinitionAn organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one.
Last Modified12 March 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC30H27N3O6
Net Charge0
Average Mass525.561
Monoisotopic Mass525.18999
SMILES[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4c(c5c6cc(OCCC)ccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m1/s1
InChIKeyZZWAFVPZTZSAEM-RIGQTMPJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of myosin-light-chain kinase (EC 2.7.11.18).
ChEBI Ontology
Outgoing Relation(s)
KT 5926 (CHEBI:85114) has role EC 2.7.11.18 (myosin-light-chain kinase) inhibitor (CHEBI:78763)
KT 5926 (CHEBI:85114) is a hemiaminal (CHEBI:73080)
KT 5926 (CHEBI:85114) is a indolocarbazole (CHEBI:51915)
KT 5926 (CHEBI:85114) is a methyl ester (CHEBI:25248)
KT 5926 (CHEBI:85114) is a organic heterooctacyclic compound (CHEBI:38165)
KT 5926 (CHEBI:85114) is a tertiary alcohol (CHEBI:26878)
KT 5926 (CHEBI:85114) is a γ-lactam (CHEBI:74222)
IUPAC Name 
methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-11-propoxy-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
Synonyms  Source
KT5926ChemIDplus
KT-5926ChemIDplus
9-hydroxy-9-methoxycarbonyl-8-methyl-14-n-propoxy-2,3,9,10-tetrahydro-8,11-epoxy-1H,8H,11H-2,7b,11a-triazadibenzo(a,g)cycloocta[cde]trinden-1-oneChemIDplus
Registry NumbersSources
Reaxys:24302813Reaxys
CAS:126643-38-7ChemIDplus
Citations