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HMAO-B-IN-3

CAT: 0013-GTR19187624-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187624-01Size:25 mg
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Description
HMAO-B-IN-3 (Compound 15) is a potent and selective human MAO-B inhibitor with an IC50 of 47.4 nM, exhibiting favorable drug-like properties and a broad safety window. This profile makes it a promising lead compound for further optimization in neurodegenerative disease research, particularly for investigating its effects in cellular and animal models of Parkinson's disease.
CAS Number
2581113-51-9
Field of Research
Neuroscience
Smiles
C (=C/C=C (/C (OCC1=CC=CC=C1) =O) \C#N) \C=2C=C3C (=CC2) OCO3
Molecular Formula
C20H15NO4
Molecular Weight
333.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

hMAO-B-IN-3
CAS Number2581113-51-9
PubChem CID155557921
IUPAC Namebenzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)-2-cyanopenta-2,4-dienoate
Molecular FormulaC20H15NO4
Molecular Weight333.3
XLogP4.1
Topological Polar Surface Area68.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity567
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C=C(\C#N)/C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H15NO4/c21-12-17(20(22)23-13-16-5-2-1-3-6-16)8-4-7-15-9-10-18-19(11-15)25-14-24-18/h1-11H,13-14H2/b7-4+,17-8+
InChIKey
CLKKKMAMQMSUHK-AQHRCUNFSA-N
Chemical Structure
2D Structure
2D structure of hMAO-B-IN-3
CAS: 2581113-51-9
CID: 155557921
Formula: C20H15NO4
MW: 333.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.3
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass333.10010796
Monoisotopic Mass333.10010796
Topological Polar Surface Area68.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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