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LRRK2-IN-1

LRRK2-IN-1 structure

CAS No:
1234480-84-2
Formula:
C31H38N8O3
Chemical Name:
LRRK2-IN-1
Synonyms:
5,11-Dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one;LRRK2-IN-1;LRRK2-TN-1;2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)-amino)-5,11-dimethyl-
Categories:
Biochemical Engineering > Inhibitors

Description

LRRK2-IN-1 is a potent and selective LRRK2 inhibitor with IC50 of 6 nM and 13 nM for LRRK2 (G2019S) and LRRK2 (WT), respectively.

LRRK2-IN-1 is 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. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.

LRRK2-IN-1 Basic Attributes

Molecular Weight：

571

Exact Mass：

570.306702

DSSTox ID：

DTXSID70676751

Characteristics

PSA：

97.4

XLogP3：

Density：

1.278

Boiling Point：

787.8±70.0 °C(Predicted)

Flash Point：

430.3±35.7 °C

Refractive Index：

1.641

Drug Information

MeSH Entry Terms：

LRRK2-IN-1

Computed Properties

Molecular Weight:570.7
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:5
Exact Mass:570.30668710
Monoisotopic Mass:570.30668710
Topological Polar Surface Area:97.4
Heavy Atom Count:42
Complexity:939
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes