ID: ALA5182632
Chembl Id: CHEMBL5182632
PubChem CID: 168280462
Max Phase: Preclinical
Molecular Formula: C20H23ClO5S
Molecular Weight: 410.92
Associated Items:
Canonical SMILES: COc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
Standard InChI: InChI=1S/C20H23ClO5S/c1-25-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)19-17(23)16(22)18(24)20(26-19)27-2/h3-8,10,16-20,22-24H,9H2,1-2H3/t16-,17-,18+,19+,20-/m0/s1
Standard InChI Key: LRAPPBHMSJGTEO-OMZCGLGVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 410.92 | Molecular Weight (Monoisotopic): 410.0955 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.47 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: 0.32 |
| 1. Maccari R, Ottanà R.. (2022) Sodium-Glucose Cotransporter Inhibitors as Antidiabetic Drugs: Current Development and Future Perspectives., 65 (16.0): [PMID:35924548] [10.1021/acs.jmedchem.2c00867] |
Source(1):
