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ML353

CAT: 0013-GTR19236816-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236816-01Size:100 mg
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Description
ML353 (VU0478006) is a highly potent, selective, MPEP-site silent allosteric modulator of mGlu5 receptor with with sub-100 nM affinity.
CAS Number
2990506-75-5
Purity
>98%
Smiles
O=C (C1=NC=C (C#CC2=CC (F) =CC=C2) C=C1) N (C3) CC4C3C4
Molecular Formula
C19H15FN2O
Molecular Weight
306.34
Notes
For research use only.

Chemical Information

(3-Azabicyclo[3.1.0]hexan-3-yl)(5-((3-fluorophenyl)ethynyl)pyridin-2-yl)methanone
CAS Number2990506-75-5
PubChem CID70789094
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
Molecular FormulaC19H15FN2O
Molecular Weight306.3
XLogP3.2
Topological Polar Surface Area33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity526
SMILES
C1C2C1CN(C2)C(=O)C3=NC=C(C=C3)C#CC4=CC(=CC=C4)F
InChI
InChI=1S/C19H15FN2O/c20-17-3-1-2-13(8-17)4-5-14-6-7-18(21-10-14)19(23)22-11-15-9-16(15)12-22/h1-3,6-8,10,15-16H,9,11-12H2
InChIKey
PEDQCOLPUZUUGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (3-Azabicyclo[3.1.0]hexan-3-yl)(5-((3-fluorophenyl)ethynyl)pyridin-2-yl)methanone
CAS: 2990506-75-5
CID: 70789094
Formula: C19H15FN2O
MW: 306.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.3
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass306.11684127
Monoisotopic Mass306.11684127
Topological Polar Surface Area33.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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