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CHEBI:132484 - MLI-2

ChEBI IDCHEBI:132484
ChEBI NameMLI-2
Stars
DefinitionA member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2).
Last Modified12 July 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC21H25N5O2
Net Charge0
Average Mass379.464
Monoisotopic Mass379.20083
SMILESC[C@@H]1CN(c2cc(-c3nnc4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
InChIKeyATUUNJCZCOMUKD-OKILXGFUSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
ChEBI Ontology
Outgoing Relation(s)
MLI-2 (CHEBI:132484) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
MLI-2 (CHEBI:132484) is a aromatic ether (CHEBI:35618)
MLI-2 (CHEBI:132484) is a cyclopropanes (CHEBI:51454)
MLI-2 (CHEBI:132484) is a indazoles (CHEBI:38769)
MLI-2 (CHEBI:132484) is a morpholines (CHEBI:38785)
MLI-2 (CHEBI:132484) is a pyrimidines (CHEBI:39447)
MLI-2 (CHEBI:132484) is a tertiary amino compound (CHEBI:50996)
Synonym  Source
cis-2,6-dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholineChEBI
Citations