| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA471888
Max Phase: Preclinical
Molecular Formula: C8H17NO5
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
Standard InChI: InChI=1S/C8H17NO5/c10-2-1-9-5(3-11)7(13)8(14)6(9)4-12/h5-8,10-14H,1-4H2/t5-,6-,7-,8-/m1/s1
Standard InChI Key: FKBYEFOAINARAQ-WCTZXXKLSA-N
Associated Targets(non-human)
Uncharacterized protein 99 Activities
Alpha-glucosidase MAL62 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: -3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 7.95 | CX LogP: -3.19 | CX LogD: -3.85 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.33 | Np Likeness Score: 1.14 |
References
| 1. Yasuda K, Kizu H, Yamashita T, Kameda Y, Kato A, Nash RJ, Fleet GW, Molyneux RJ, Asano N.. (2002) New sugar-mimic alkaloids from the pods of Angylocalyx pynaertii., 65 (2): [PMID:11858756] [10.1021/np010360f] |
Source
Source(1):