CHEBI:78413 - LRRK2-IN-1

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ChEBI Name LRRK2-IN-1
ChEBI ID CHEBI:78413
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
Formula C31H38N8O3
Net Charge 0
Average Mass 570.68520
Monoisotopic Mass 570.30669
InChI InChI=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)
InChIKey IWMCPJZTADUIFX-UHFFFAOYSA-N
SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
LRRK2-IN1 ChEBI
LRRK2IN1 ChEBI
Manual Xref Database
LSM-1086 LINCS
View more database links
Registry Number Type Source
20482020 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21378983 PubMed citation SUBMITTER
22952710 PubMed citation Europe PMC
23065705 PubMed citation Europe PMC
24718285 PubMed citation Europe PMC
24725412 PubMed citation SUBMITTER
24885928 PubMed citation Europe PMC
25791676 PubMed citation Europe PMC
Last Modified
24 February 2016