| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208827
Max Phase: Preclinical
Molecular Formula: C22H25ClO6
Molecular Weight: 420.89
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
Standard InChI: InChI=1S/C22H25ClO6/c1-11-2-4-12(5-3-11)8-13-9-15(14-6-7-28-21(14)17(13)23)22-20(27)19(26)18(25)16(10-24)29-22/h2-5,9,16,18-20,22,24-27H,6-8,10H2,1H3/t16-,18-,19+,20-,22+/m1/s1
Standard InChI Key: MHWOCVUYZATWPC-KQDNOMNESA-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: 420.89 | Molecular Weight (Monoisotopic): 420.1340 | AlogP: 1.69 | #Rotatable Bonds: 4 |
| 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: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: 1.18 |
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):