| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161039
Max Phase: Preclinical
Molecular Formula: C8H17NO5
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C8H17NO5/c9-2-1-4-6(11)8(13)7(12)5(3-10)14-4/h4-8,10-13H,1-3,9H2/t4-,5+,6-,7+,8+/m0/s1
Standard InChI Key: BNFUZESWWRCHFC-BZCSJUTBSA-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: 207.23 | Molecular Weight (Monoisotopic): 207.1107 | AlogP: -2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.17 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 9.83 | CX LogP: -3.25 | CX LogD: -5.58 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.34 | Np Likeness Score: 2.01 |
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):