ID: ALA5281308
Chembl Id: CHEMBL5281308
Max Phase: Preclinical
Molecular Formula: C24H26O11
Molecular Weight: 490.46
Associated Items:
Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(OC)c(OC)c3)cc(=O)oc2c1
Standard InChI: InChI=1S/C24H26O11/c1-30-12-7-16-20(17(8-12)34-24-23(29)22(28)21(27)18(10-25)35-24)13(9-19(26)33-16)11-4-5-14(31-2)15(6-11)32-3/h4-9,18,21-25,27-29H,10H2,1-3H3/t18-,21-,22+,23-,24-/m1/s1
Standard InChI Key: XQNSNTOFIKFZBC-REXJZNOJSA-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: | 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: 490.46 | Molecular Weight (Monoisotopic): 490.1475 | AlogP: 0.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 157.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 0.17 | CX LogD: 0.17 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: 1.31 |
| 1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302] [10.1016/j.ejmech.2020.112514] |
Source(1):
