| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795938
Max Phase: Preclinical
Molecular Formula: C20H28N2O6S
Molecular Weight: 424.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
Standard InChI: InChI=1S/C20H28N2O6S/c1-10(2)15-13(8-11-4-6-12(29-3)7-5-11)19(22-21-15)28-20-18(26)17(25)16(24)14(9-23)27-20/h4-7,10,14,16-18,20,23-26H,8-9H2,1-3H3,(H,21,22)/t14-,16-,17+,18-,20+/m1/s1
Standard InChI Key: CMIQVSDCEJLDOR-NWDGLCLDSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 2 2000 Activities
Sodium/glucose cotransporter 1 1526 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 424.52 | Molecular Weight (Monoisotopic): 424.1668 | AlogP: 1.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 1.59 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: 0.65 |
References
| 1. Shimizu K,Fujikura H,Fushimi N,Nishimura T,Tatani K,Katsuno K,Fujimori Y,Watanabe S,Hiratochi M,Nakabayashi T,Kamada N,Arakawa K,Hikawa H,Azumaya I,Isaji M. (2021) Discovery of remogliflozin etabonate: A potent and highly selective SGLT2 inhibitor., 34 [PMID:33581390] [10.1016/j.bmc.2021.116033] |
Source
Source(1):