| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA249474
Max Phase: Preclinical
Molecular Formula: C17H32O6
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCCCCCCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-15(20)14(19)13(12-18)23-17(16)21/h2,13-21H,1,3-12H2/t13-,14-,15+,16-,17?/m1/s1
Standard InChI Key: CBARNIRAYRURSB-VDWCLKJHSA-N
Associated Targets(Human)
Glucose transporter 14755 Activities
Associated Targets(non-human)
Hexose transporter 1 14071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.44 | Molecular Weight (Monoisotopic): 332.2199 | AlogP: 1.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: 1.83 |
References
| 1. Ionita M, Krishna S, Léo PM, Morin C, Patel AP.. (2007) Interaction of O-(undec-10-en)-yl-D-glucose derivatives with the Plasmodium falciparum hexose transporter (PfHT)., 17 (17): [PMID:17587575] [10.1016/j.bmcl.2007.06.021] |
Source
Source(1):