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LRRK2-IN-1

CAT: 0804-HY-10875-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10875-01Size:5 mg
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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.
CAS Number
1234480-84-2
UNSPSC
12352005
Hazard Statement
H315, H319, H320
Target
Apoptosis; LRRK2
Type
Reference compound
Related Pathways
Apoptosis; Autophagy
Applications
Cancer-Kinase/protease
Field of Research
Neurological Disease; Cancer
Assay Protocol
https://www.medchemexpress.com/LRRK2-IN-1.html
Purity
99.42
Solubility
DMSO : 30 mg/mL (ultrasonic)
Smiles
O=C(C1=CC(OC)=C(NC2=NC=C3C(N(C4=C(C(N3C)=O)C=CC=C4)C)=N2)C=C1)N5CCC(CC5)N6CCN(CC6)C
Molecular Formula
C31H38N8O3
Molecular Weight
570.69
Precautions
H315, H319, H320
References & Citations
[1]Hermanson SB, et al. Screening for Novel LRRK2 Inhibitors Using a High-Throughput TR-FRET Cellular Assay for LRRK2 Ser935 Phosphorylation.PLoS One. 2012;7 (8) :e43580. Epub 2012 Aug 28.|[2]Deng, Xianming., et al. Characterization of a selective inhibitor of the Parkinson's disease kinase LRRK2. Nature Chemical Biology (2011), 7 (4), 203-205.|[3]Koshibu K, et al. Alternative to LRRK2-IN-1 for Pharmacological Studies of Parkinson's Disease. Pharmacology. 2015;96 (5-6) :240-7.|[4]Weygant N, et al. Small molecule kinase inhibitor LRRK2-IN-1 demonstrates potent activity against colorectal and pancreatic cancer through inhibition of doublecortin-like kinase 1. Mol Cancer. 2014 May 6;13:103.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lrrk2-IN-1

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

CAS Number1234480-84-2
PubChem CID46843906
IUPAC Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC31H38N8O3
Molecular Weight570.7
XLogP3
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity939
SMILES
CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC
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
Chemical Structure
2D Structure
2D structure of Lrrk2-IN-1
CAS: 1234480-84-2
CID: 46843906
Formula: C31H38N8O3
MW: 570.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.7
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass570.30668710
Monoisotopic Mass570.30668710
Topological Polar Surface Area97.4 Ų
Heavy Atom Count42
Formal Charge0
Complexity939
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
A3558-5.1LRRK2-IN-1

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