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MAO-B-IN-51

CAT: 0804-HY-103477Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-103477Size:1 Each
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Description
MAO-B-IN-51 (Compound 8f) is a selective, blood-brain-barrier permeable, orally active MAO-B inhibitor with an IC50 of 48．9 nM (MDS) . MAO-B-IN-51 enhances long-term memory[1].
CAS Number
947540-06-9
UNSPSC
12352005
Target
Monoamine Oxidase
Related Pathways
Neuronal Signaling
Field of Research
Neurological Disease
Smiles
O=C(C=1SC(=CC1)C2=NN(C(=C2)C(F)(F)F)C)N3CCC(O)CC3
Molecular Formula
C15H16F3N3O2S
Molecular Weight
359.37
References & Citations
[1]Kaplan AP, et al. Identification of 5- (1-Methyl-5- (trifluoromethyl) -1H-pyrazol-3-yl) thiophene-2-Carboxamides as Novel and Selective Monoamine Oxidase B Inhibitors Used to Improve Memory and Cognition. ACS Chem Neurosci. 2017 Dec 20;8 (12) :2746-2758.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
MAO-B

Chemical Information

(4-Hydroxypiperidin-1-yl)(5-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)thiophen-2-yl)methanone
CAS Number947540-06-9
PubChem CID23628097
IUPAC Name(4-hydroxypiperidin-1-yl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.4
XLogP2.2
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity471
SMILES
CN1C(=CC(=N1)C2=CC=C(S2)C(=O)N3CCC(CC3)O)C(F)(F)F
InChI
InChI=1S/C15H16F3N3O2S/c1-20-13(15(16,17)18)8-10(19-20)11-2-3-12(24-11)14(23)21-6-4-9(22)5-7-21/h2-3,8-9,22H,4-7H2,1H3
InChIKey
WAPUAZWMCBAXGP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Hydroxypiperidin-1-yl)(5-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)thiophen-2-yl)methanone
CAS: 947540-06-9
CID: 23628097
Formula: C15H16F3N3O2S
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass359.09153242
Monoisotopic Mass359.09153242
Topological Polar Surface Area86.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity471
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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