| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288495
Max Phase: Preclinical
Molecular Formula: C21H23ClF2O4
Molecular Weight: 412.86
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)ccc2Cl)cc1
Standard InChI: InChI=1S/C21H23ClF2O4/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)19-18(26)20(27)21(23,24)17(11-25)28-19/h3-8,10,17-20,25-27H,2,9,11H2,1H3/t17-,18+,19+,20-/m1/s1
Standard InChI Key: RNHUKCXDFRUWSK-FUMNGEBKSA-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: 412.86 | Molecular Weight (Monoisotopic): 412.1253 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: 0.48 |
References
| 1. Bhattacharya S, Rathore A, Parwani D, Mallick C, Asati V, Agarwal S, Rajoriya V, Das R, Kashaw SK.. (2020) An exhaustive perspective on structural insights of SGLT2 inhibitors: A novel class of antidiabetic agent., 204 [PMID:32717480] [10.1016/j.ejmech.2020.112523] |
Source
Source(1):