| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA334969
Max Phase: Preclinical
Molecular Formula: C13H17NO6
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H17NO6/c15-6-8-9(16)10(17)11(18)12(20-8)13(19)14-7-4-2-1-3-5-7/h1-5,8-12,15-18H,6H2,(H,14,19)/t8-,9-,10+,11-,12-/m1/s1
Standard InChI Key: ACZBWELNTOVRFG-RMPHRYRLSA-N
Associated Targets(Human)
Brain glycogen phosphorylase 474 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: 283.28 | Molecular Weight (Monoisotopic): 283.1056 | AlogP: -1.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: | CX LogP: -1.44 | CX LogD: -1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.54 |
References
| 1. Gohlke H, Klebe G.. (2002) DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein., 45 (19): [PMID:12213058] [10.1021/jm020808p] |
| 2. Uddin R, Saeed M, Ul-Haq Z. (2013) Molecular docking- and genetic algorithm-based approaches to produce robust 3D-QSAR models, [10.1007/s00044-013-0812-0] |
Source
Source(1):