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MLi-2

CAT: 0931-T16115-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T16115-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1627091-47-7
Target
LRRK2
Related Pathways
Autophagy
Purity
0.9933
Bioactivity
MLi-2 is a structurally novel, highly potent, and selective LRRK2 kinase inhibitor with central nervous system activity. MLi-2 exhibits exceptional potency in a purified LRRK2 kinase assay in vitro (IC50 = 0.76 nM), a cellular assay monitoring dephosphorylation of LRRK2 pSer935 LRRK2 (IC50 = 1.4 nM), and a radioligand competition binding assay (IC50 = 3.4 nM) .
Smiles
C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
Molecular Formula
C21H25N5O2
Molecular Weight
379.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MLi-2

MLI-2 is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aromatic ether, a member of indazoles, a member of morpholines, a member of pyrimidines, a tertiary amino compound and a member of cyclopropanes.

CAS Number1627091-47-7
PubChem CID78319901
IUPAC Name(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
Molecular FormulaC21H25N5O2
Molecular Weight379.5
XLogP3.2
Topological Polar Surface Area76.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity549
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C
InChI
InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
InChIKey
ATUUNJCZCOMUKD-OKILXGFUSA-N
Chemical Structure
2D Structure
2D structure of MLi-2
CAS: 1627091-47-7
CID: 78319901
Formula: C21H25N5O2
MW: 379.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass379.20082506
Monoisotopic Mass379.20082506
Topological Polar Surface Area76.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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