| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173206
Max Phase: Preclinical
Molecular Formula: C25H27ClN2O5
Molecular Weight: 470.95
Associated Items:
Representations
Canonical SMILES: CO/N=C/[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H27ClN2O5/c1-32-27-12-20-22(29)23(30)24(31)25(33-20)28-13-17(21-18(26)3-2-4-19(21)28)11-14-5-7-15(8-6-14)16-9-10-16/h2-8,12-13,16,20,22-25,29-31H,9-11H2,1H3/b27-12+/t20-,22-,23+,24-,25-/m1/s1
Standard InChI Key: BQCBKYPOMIXGNU-ANKMGDBHSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 2 2000 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 470.95 | Molecular Weight (Monoisotopic): 470.1608 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 2.12 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 0.20 |
References
| 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
Source(1):