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CHEBI:132509 - HG-10-102-01

ChEBI IDCHEBI:132509
ChEBI NameHG-10-102-01
Stars
DefinitionA monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2).
Last Modified12 July 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC17H20ClN5O3
Net Charge0
Average Mass377.832
Monoisotopic Mass377.12547
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyYEVOZZZLKJKCCD-UHFFFAOYSA-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)
HG-10-102-01 (CHEBI:132509) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
HG-10-102-01 (CHEBI:132509) is a aminopyrimidine (CHEBI:38338)
HG-10-102-01 (CHEBI:132509) is a aromatic ether (CHEBI:35618)
HG-10-102-01 (CHEBI:132509) is a monocarboxylic acid amide (CHEBI:29347)
HG-10-102-01 (CHEBI:132509) is a morpholines (CHEBI:38785)
HG-10-102-01 (CHEBI:132509) is a organochlorine compound (CHEBI:36683)
HG-10-102-01 (CHEBI:132509) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
(4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxyphenyl)(morpholin-4-yl)methanone
Citations