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CHEBI:85102 - KT 5823

ChEBI IDCHEBI:85102
ChEBI NameKT 5823
Stars
DefinitionAn organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-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-methyl-1,5-dihydro-2H-pyrrol-2-one.
Last Modified12 March 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC29H25N3O5
Net Charge0
Average Mass495.535
Monoisotopic Mass495.17942
SMILES[H][C@]12C[C@](OC)(C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4
InChIInChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1
InChIKeyQTYMDECKVKSGSM-YMUMJAELSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cGMP-dependent protein kinase (EC 2.7.11.12).
ChEBI Ontology
Outgoing Relation(s)
KT 5823 (CHEBI:85102) has role EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor (CHEBI:85113)
KT 5823 (CHEBI:85102) is a hemiaminal (CHEBI:73080)
KT 5823 (CHEBI:85102) is a indolocarbazole (CHEBI:51915)
KT 5823 (CHEBI:85102) is a methyl ester (CHEBI:25248)
KT 5823 (CHEBI:85102) is a organic heterooctacyclic compound (CHEBI:38165)
KT 5823 (CHEBI:85102) is a γ-lactam (CHEBI:74222)
IUPAC Name 
methyl (5S,6R,8R)-6-methoxy-5,14-dimethyl-13-oxo-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
KT-5823ChemIDplus
KT5823ChemIDplus
Registry NumbersSources
Reaxys:8175390Reaxys
CAS:126643-37-6ChemIDplus
Citations