ID: ALA482065
Chembl Id: CHEMBL482065
PubChem CID: 44571493
Max Phase: Preclinical
Molecular Formula: C14H18O8
Molecular Weight: 314.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H18O8/c1-6(16)10-7(17)3-2-4-8(10)21-14-13(20)12(19)11(18)9(5-15)22-14/h2-4,9,11-15,17-20H,5H2,1H3/t9-,11-,12+,13-,14+/m1/s1
Standard InChI Key: VXNVOYRAYBBNPE-LPUQOGTASA-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: 314.29 | Molecular Weight (Monoisotopic): 314.1002 | AlogP: -1.23 | #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: 9.16 | CX Basic pKa: ┄ | CX LogP: -0.69 | CX LogD: -0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: 1.80 |
| 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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