EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:78413 - LRRK2-IN-1

ChEBI IDCHEBI:78413
ChEBI NameLRRK2-IN-1
Stars
DefinitionA member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2.
Last Modified24 February 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC31H38N8O3
Net Charge0
Average Mass570.698
Monoisotopic Mass570.30669
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
InChIKeyIWMCPJZTADUIFX-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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
LRRK2-IN-1 (CHEBI:78413) has role antineoplastic agent (CHEBI:35610)
LRRK2-IN-1 (CHEBI:78413) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
LRRK2-IN-1 (CHEBI:78413) is a N-acylpiperidine (CHEBI:48591)
LRRK2-IN-1 (CHEBI:78413) is a N-alkylpiperazine (CHEBI:46845)
LRRK2-IN-1 (CHEBI:78413) is a aromatic amine (CHEBI:33860)
LRRK2-IN-1 (CHEBI:78413) is a aromatic ether (CHEBI:35618)
LRRK2-IN-1 (CHEBI:78413) is a pyrimidobenzodiazepine (CHEBI:60326)
LRRK2-IN-1 (CHEBI:78413) is a secondary amino compound (CHEBI:50995)
LRRK2-IN-1 (CHEBI:78413) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms  Source
LRRK2-IN1ChEBI
LRRK2IN1ChEBI
Manual XrefsDatabases
LSM-1086LINCS
Registry NumbersSources
Reaxys:20482020Reaxys
Citations