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N-(E)-3-(4-Isopropylphenyl)acryloyl-(beta-D-glucopyranosyl)-amine ID: ALA3322337
Chembl Id: CHEMBL3322337
PubChem CID: 101902451
Max Phase: Preclinical
Molecular Formula: C18H25NO6
Molecular Weight: 351.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
Standard InChI Key: OPYZIUIJGFRFFX-AWRGUQPNSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 351.40Molecular Weight (Monoisotopic): 351.1682AlogP: -0.26#Rotatable Bonds: 5Polar Surface Area: 119.25Molecular Species: NEUTRALHBA: 6HBD: 5#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.90CX Basic pKa: ┄CX LogP: 0.38CX LogD: 0.38Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.47Np Likeness Score: 0.80
References 1. Parmenopoulou V, Kantsadi AL, Tsirkone VG, Chatzileontiadou DS, Manta S, Zographos SE, Molfeta C, Archontis G, Agius L, Hayes JM, Leonidas DD, Komiotis D.. (2014) Structure based inhibitor design targeting glycogen phosphorylase B. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines., 22 (17): [PMID:25092521 ] [10.1016/j.bmc.2014.06.058 ]