| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085401
Max Phase: Preclinical
Molecular Formula: C12H22O11
Molecular Weight: 342.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9+,10-,11-,12+/m0/s1
Standard InChI Key: DLRVVLDZNNYCBX-VTYVJVKASA-N
Associated Targets(Human)
Brain glycogen phosphorylase 474 Activities
Molecule Features
| Natural Product: Yes | 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: 342.30 | Molecular Weight (Monoisotopic): 342.1162 | AlogP: -5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 189.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: -4.70 | CX LogD: -4.70 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: 2.20 |
References
| 1. Pastor M, Cruciani G, Clementi S.. (1997) Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships., 40 (10): [PMID:9154968] [10.1021/jm9608016] |
Source
Source(1):