| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA335273
Max Phase: Preclinical
Molecular Formula: C10H17NO6
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H17NO6/c12-3-5-6(13)7(14)8(15)9(17-5)10(16)11-4-1-2-4/h4-9,12-15H,1-3H2,(H,11,16)/t5-,6-,7+,8-,9-/m1/s1
Standard InChI Key: ZFCPMBQNQOPXLN-SYHAXYEDSA-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: 247.25 | Molecular Weight (Monoisotopic): 247.1056 | AlogP: -2.89 | #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: 12.52 | CX Basic pKa: | CX LogP: -3.00 | CX LogD: -3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.37 | Np Likeness Score: 1.04 |
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):