| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787524
Max Phase: Preclinical
Molecular Formula: C23H34N2O7
Molecular Weight: 450.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCn1nc(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/C23H34N2O7/c1-5-10-25-14(4)17(11-15-6-8-16(9-7-15)30-13(2)3)22(24-25)32-23-21(29)20(28)19(27)18(12-26)31-23/h6-9,13,18-21,23,26-29H,5,10-12H2,1-4H3/t18-,19-,20+,21-,23+/m1/s1
Standard InChI Key: IFJMLDQRJZAXGJ-VZWAGXQNSA-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: 450.53 | Molecular Weight (Monoisotopic): 450.2366 | AlogP: 1.16 | #Rotatable Bonds: 9 |
| 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: 1.17 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: 0.19 |
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):