| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208273
Max Phase: Preclinical
Molecular Formula: C26H30ClN3O6
Molecular Weight: 515.99
Associated Items:
Representations
Canonical SMILES: COC(=O)NNC[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/C26H30ClN3O6/c1-35-26(34)29-28-12-20-22(31)23(32)24(33)25(36-20)30-13-17(21-18(27)3-2-4-19(21)30)11-14-5-7-15(8-6-14)16-9-10-16/h2-8,13,16,20,22-25,28,31-33H,9-12H2,1H3,(H,29,34)/t20-,22-,23+,24-,25-/m1/s1
Standard InChI Key: MJDYOKVCLBJZKG-PRDVQWLOSA-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: 515.99 | Molecular Weight (Monoisotopic): 515.1823 | AlogP: 2.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 2.55 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: 0.12 |
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):