| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2041082
Max Phase: Preclinical
Molecular Formula: C10H13BrN2O7
Molecular Weight: 353.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Br
Standard InChI: InChI=1S/C10H13BrN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5-,6+,7-,9-/m1/s1
Standard InChI Key: QNNGZNNVDUDIOK-XSEHCYKFSA-N
Associated Targets(Human)
Muscle glycogen phosphorylase 197 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.12 | Molecular Weight (Monoisotopic): 351.9906 | AlogP: -2.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 145.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: | CX LogP: -2.22 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: 1.09 |
References
| 1. Kantsadi AL, Manta S, Psarra AM, Dimopoulou A, Kiritsis C, Parmenopoulou V, Skamnaki VT, Zoumpoulakis P, Zographos SE, Leonidas DD, Komiotis D.. (2012) The binding of C5-alkynyl and alkylfurano[2,3-d]pyrimidine glucopyranonucleosides to glycogen phosphorylase b: synthesis, biochemical and biological assessment., 54 [PMID:22770609] [10.1016/j.ejmech.2012.06.029] |
Source
Source(1):