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COMT-IN-1

CAT: 0013-GTR19238227-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238227-02Size:50 mg
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Description
COMT-IN-1 (C12) is an orally bioavailable nitrophenol-based inhibitor with high selectivity for catechol-O-methyltransferase (IC50=0.37 μM) over MAO-A/B. It crosses the blood-brain barrier, chelates metal ions, elevates cerebral dopamine, and has shown efficacy in ameliorating MPTP-induced Parkinson's disease symptoms in murine models.
CAS Number
2987884-27-3
Field of Research
Signal Transduction
Smiles
FC1=CC=CC (COC (C=C2) =CC=C2CNC (/C (C#N) =C/C3=CC ([N+] ([O-]) =O) =C (C (O) =C3) O) =O) =C1
Molecular Formula
C24H18FN3O6
Molecular Weight
463.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Comt-IN-1
CAS Number2987884-27-3
PubChem CID172419460
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]prop-2-enamide
Molecular FormulaC24H18FN3O6
Molecular Weight463.4
XLogP4.3
Topological Polar Surface Area148
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity785
SMILES
C1=CC(=CC(=C1)F)COC2=CC=C(C=C2)CNC(=O)/C(=C/C3=CC(=C(C(=C3)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C24H18FN3O6/c25-19-3-1-2-16(9-19)14-34-20-6-4-15(5-7-20)13-27-24(31)18(12-26)8-17-10-21(28(32)33)23(30)22(29)11-17/h1-11,29-30H,13-14H2,(H,27,31)/b18-8+
InChIKey
XAPJLOSBUMRSAQ-QGMBQPNBSA-N
Chemical Structure
2D Structure
2D structure of Comt-IN-1
CAS: 2987884-27-3
CID: 172419460
Formula: C24H18FN3O6
MW: 463.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.4
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass463.11796346
Monoisotopic Mass463.11796346
Topological Polar Surface Area148 Ų
Heavy Atom Count34
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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