ID: ALA476730
Chembl Id: CHEMBL476730
Cas Number: 5916-04-1
PubChem CID: 5316843
Max Phase: Preclinical
Molecular Formula: C16H12O7
Molecular Weight: 316.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
Standard InChI: InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3
Standard InChI Key: FPSMUVCMXQTXND-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.27 | Molecular Weight (Monoisotopic): 316.0583 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.09 | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: 1.63 |
| 1. Mercader AG, Duchowicz PR, Fernández FM, Castro EA, Bennardi DO, Autino JC, Romanelli GP.. (2008) QSAR prediction of inhibition of aldose reductase for flavonoids., 16 (15): [PMID:18585047] [10.1016/j.bmc.2008.06.004] |
| 2. Liu T, Wu Z, He Y, Xiao Y, Xia C.. (2020) Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy., 201 [PMID:32563811] [10.1016/j.ejmech.2020.112446] |
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