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ML198

CAT: 0931-T8986-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T8986-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1380716-06-2
Target
Glucosidase, Glucokinase, glycosidase
Related Pathways
Metabolism
Purity
0.9831
Bioactivity
ML198 is a novel activator and non-inhibitory chaperone of glucocerebrosidase. ML198 serves as a starting point to develop a novel approach towards small molecule treatment for patients suffering from Gaucher disease.
Smiles
Cc1cc(C)n2ncc(C(=O)Nc3ccc(cc3)C#C)c2n1
Molecular Formula
C17H14N4O
Molecular Weight
290.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CAS Number1380716-06-2
PubChem CID46907762
IUPAC NameN-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC17H14N4O
Molecular Weight290.32
XLogP2.2
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity463
SMILES
CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=C(C=C3)C#C)C
InChI
InChI=1S/C17H14N4O/c1-4-13-5-7-14(8-6-13)20-17(22)15-10-18-21-12(3)9-11(2)19-16(15)21/h1,5-10H,2-3H3,(H,20,22)
InChIKey
HVZPJBKUFRREQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CAS: 1380716-06-2
CID: 46907762
Formula: C17H14N4O
MW: 290.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.32
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass290.11676108
Monoisotopic Mass290.11676108
Topological Polar Surface Area59.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity463
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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