ID: ALA480372
Chembl Id: CHEMBL480372
PubChem CID: 44571391
Max Phase: Preclinical
Molecular Formula: C13H16O7
Molecular Weight: 284.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H16O7/c1-6(15)10-7(16)3-2-4-8(10)19-13-12(18)11(17)9(5-14)20-13/h2-4,9,11-14,16-18H,5H2,1H3/t9-,11-,12-,13-/m1/s1
Standard InChI Key: XXZLJUUQYJROBE-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: 284.26 | Molecular Weight (Monoisotopic): 284.0896 | AlogP: -0.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.16 | CX Basic pKa: ┄ | CX LogP: -0.06 | CX LogD: -0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: 1.84 |
| 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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