ID: ALA516204
Chembl Id: CHEMBL516204
PubChem CID: 44572108
Max Phase: Preclinical
Molecular Formula: C13H16O8
Molecular Weight: 300.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H16O8/c1-5(15)10-7(17)2-6(16)3-8(10)20-13-12(19)11(18)9(4-14)21-13/h2-3,9,11-14,16-19H,4H2,1H3/t9-,11-,12-,13-/m1/s1
Standard InChI Key: LEVCABHQHGLXKW-OJAKKHQRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 300.26 | Molecular Weight (Monoisotopic): 300.0845 | AlogP: -0.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.89 | CX Basic pKa: ┄ | CX LogP: -0.37 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: 2.25 |
| 1. Gupte A, Buolamwini JK.. (2009) Synthesis and biological evaluation of phloridzin analogs as human concentrative nucleoside transporter 3 (hCNT3) inhibitors., 19 (3): [PMID:19097778] [10.1016/j.bmcl.2008.11.112] |
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