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LRRK2 inhibitor 1

CAT: 1410-M32999-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M32999-01Size:2 mg
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Description
LRRK2 inhibitor 1 is a selective and potent LRRK2 inhibitor with an IC50 of 13 nM.LRRK2 inhibitor 1 inhibits DCLK1 kinase with an IC50 value of 2.61 nM.
CAS Number
1802525-61-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
397.43
Molecular Formula
C20H23N5O4
Notes
Research use only, not for human use.
Receptor
CDK | LRRK2

Chemical Information

LRRK2 inhibitor 1
CAS Number1802525-61-6
PubChem CID118286428
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
Molecular FormulaC20H23N5O4
Molecular Weight397.4
XLogP2.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity547
SMILES
CCOC1=NC(=NC2=C1C=CN2)NC3=C(C=C(C=C3)C(=O)N4CCOCC4)OC
InChI
InChI=1S/C20H23N5O4/c1-3-29-18-14-6-7-21-17(14)23-20(24-18)22-15-5-4-13(12-16(15)27-2)19(26)25-8-10-28-11-9-25/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,23,24)
InChIKey
OTTOCUYGSZUQOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LRRK2 inhibitor 1
CAS: 1802525-61-6
CID: 118286428
Formula: C20H23N5O4
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass397.17500423
Monoisotopic Mass397.17500423
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity547
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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