| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA202600
Max Phase: Preclinical
Molecular Formula: C21H34O6
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(CCCCCO[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C21H34O6/c1-2-3-7-15-9-11-16(12-10-15)8-5-4-6-13-26-20-18(23)17(14-22)27-21(25)19(20)24/h9-12,17-25H,2-8,13-14H2,1H3/t17-,18-,19-,20+,21?/m1/s1
Standard InChI Key: ODRCZAISFRZXLC-APISQKPESA-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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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 |
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Properties
| Molecular Weight: 382.50 | Molecular Weight (Monoisotopic): 382.2355 | AlogP: 1.56 | #Rotatable Bonds: 11 |
| 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: 11.31 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 1.37 |
References
| 1. Fayolle M, Ionita M, Krishna S, Morin C, Patel AP.. (2006) Probing structure/affinity relationships for the Plasmodium falciparum hexose transporter with glucose derivatives., 16 (5): [PMID:16361099] [10.1016/j.bmcl.2005.11.068] |
Source
Source(1):