| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205876
Max Phase: Preclinical
Molecular Formula: C23H28O6
Molecular Weight: 400.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
Standard InChI: InChI=1S/C23H28O6/c1-28-16-7-5-13(6-8-16)9-14-10-15-3-2-4-17(15)18(11-14)23-22(27)21(26)20(25)19(12-24)29-23/h5-8,10-11,19-27H,2-4,9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
Standard InChI Key: CFXBOUHXKXCIPZ-ZQGJOIPISA-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: 400.47 | Molecular Weight (Monoisotopic): 400.1886 | AlogP: 1.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: 1.14 |
References
| 1. Kong YK, Song KS, Jung ME, Kang M, Kim HJ, Kim MJ.. (2022) Discovery of GCC5694A: A potent and selective sodium glucose co-transporter 2 inhibitor for the treatment of type 2 diabetes., 56 [PMID:34813882] [10.1016/j.bmcl.2021.128466] |
Source
Source(1):