| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4765036
Max Phase: Preclinical
Molecular Formula: C21H24N2O6
Molecular Weight: 400.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H24N2O6/c24-11-15-17(25)18(26)19(27)21(28-15)29-20-16-13(7-4-8-14(16)22-23-20)10-9-12-5-2-1-3-6-12/h1-8,15,17-19,21,24-27H,9-11H2,(H,22,23)/t15-,17-,18+,19-,21+/m1/s1
Standard InChI Key: BYFXJMLEXODECX-UVPIGPOJSA-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: 400.43 | Molecular Weight (Monoisotopic): 400.1634 | AlogP: 0.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 0.67 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: 0.92 |
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):