| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4172670
Max Phase: Preclinical
Molecular Formula: C21H21N3O7
Molecular Weight: 427.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)cc2)cc1
Standard InChI: InChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1
Standard InChI Key: UQZVJUDMJCTDEV-UYTYNIKBSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 Activities
Associated Targets(non-human)
Glycogen phosphorylase, muscle form 1331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 427.41 | Molecular Weight (Monoisotopic): 427.1380 | AlogP: 0.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 169.02 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 0.51 | CX LogP: 0.68 | CX LogD: -2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: 0.19 |
References
| 1. Kun S, Begum J, Kyriakis E, Stamati ECV, Barkas TA, Szennyes E, Bokor É, Szabó KE, Stravodimos GA, Sipos Á, Docsa T, Gergely P, Moffatt C, Patraskaki MS, Kokolaki MC, Gkerdi A, Skamnaki VT, Leonidas DD, Somsák L, Hayes JM.. (2018) A multidisciplinary study of 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors., 147 [PMID:29453094] [10.1016/j.ejmech.2018.01.095] |
Source
Source(1):