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PBT434 methanesulfonate

CAT: 0931-T72280-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72280-01Size:25 mg
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CAS Number
2387898-69-1
Target
Others
Related Pathways
Others
Bioactivity
PBT434 methanesulfonate is an orally active, potent α-synuclein aggregation inhibitor with the ability to cross the blood-brain barrier. Acting as an iron chelator, it modulates transcellular iron trafficking, inhibits iron-mediated redox activity, and prevents iron-mediated aggregation of α-synuclein. PBT434 methanesulfonate also safeguards against the loss of substantia nigra pars compacta neurons (SNpc), showing promise for Parkinson's disease (PD) research.
Smiles
O=C1C=2C(Cl)=CC(Cl)=C(O)C2N=C(N1C)CNCC.O=S(=O)(O)C
Molecular Formula
C13H17Cl2N3O5S
Molecular Weight
398.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pbt-434 mesylate
CAS Number2387898-69-1
PubChem CID139593496
IUPAC Name5,7-dichloro-2-(ethylaminomethyl)-8-hydroxy-3-methylquinazolin-4-one;methanesulfonic acid
Molecular FormulaC13H17Cl2N3O5S
Molecular Weight398.3
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity484
SMILES
CCNCC1=NC2=C(C(=CC(=C2O)Cl)Cl)C(=O)N1C.CS(=O)(=O)O
InChI
InChI=1S/C12H13Cl2N3O2.CH4O3S/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18;1-5(2,3)4/h4,15,18H,3,5H2,1-2H3;1H3,(H,2,3,4)
InChIKey
UBTJWJNTOFSHON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pbt-434 mesylate
CAS: 2387898-69-1
CID: 139593496
Formula: C13H17Cl2N3O5S
MW: 398.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass397.0265972
Monoisotopic Mass397.0265972
Topological Polar Surface Area128 Ų
Heavy Atom Count24
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-120475-01PBT434
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HY-120475BPBT434 (free base)
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