| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786882
Max Phase: Preclinical
Molecular Formula: C22H32N2O7
Molecular Weight: 436.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC(C)C)cc2)c1C
Standard InChI: InChI=1S/C22H32N2O7/c1-5-24-13(4)16(10-14-6-8-15(9-7-14)29-12(2)3)21(23-24)31-22-20(28)19(27)18(26)17(11-25)30-22/h6-9,12,17-20,22,25-28H,5,10-11H2,1-4H3/t17-,18-,19+,20-,22+/m1/s1
Standard InChI Key: LYUBJYPLHJGTOJ-JPVHLGFFSA-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: 436.51 | Molecular Weight (Monoisotopic): 436.2210 | AlogP: 0.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 1.18 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: 0.22 |
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):