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Enpp-1-IN-15

CAT: 0931-T75126-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T75126-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2756218-99-0
Target
PDE, Others
Related Pathways
Others, Metabolism
Bioactivity
Compound 88a (Enpp-1-IN-15) is an inhibitor of Ectonucleotide Pyrophosphatase/Phosphodiesterase 1 (Enpp-1), exhibiting a Ki value of 0.00586 nM [1].
Smiles
C(C1=C(N(C)C)N2C(N=C1OC)=NC=N2)C3=CC=C(S(C)(=N)=O)C=C3
Molecular Formula
C16H20N6O2S
Molecular Weight
360.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Enpp-1-IN-15
CAS Number2756218-99-0
PubChem CID162521739
IUPAC Name5-methoxy-N,N-dimethyl-6-[[4-(methylsulfonimidoyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Molecular FormulaC16H20N6O2S
Molecular Weight360.4
XLogP3.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity559
SMILES
CN(C)C1=C(C(=NC2=NC=NN12)OC)CC3=CC=C(C=C3)S(=N)(=O)C
InChI
InChI=1S/C16H20N6O2S/c1-21(2)15-13(14(24-3)20-16-18-10-19-22(15)16)9-11-5-7-12(8-6-11)25(4,17)23/h5-8,10,17H,9H2,1-4H3
InChIKey
IZOGFOOIVMCFFK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Enpp-1-IN-15
CAS: 2756218-99-0
CID: 162521739
Formula: C16H20N6O2S
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass360.13684508
Monoisotopic Mass360.13684508
Topological Polar Surface Area105 Ų
Heavy Atom Count25
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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GTR19220596-01Enpp-1-IN-15
BA8150-5Enpp-1-IN-1
BA8190-10Enpp-1-IN-16
BA6275-10Enpp-1-IN-19
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