| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169703
Max Phase: Preclinical
Molecular Formula: C31H30ClN3O5
Molecular Weight: 560.05
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
Standard InChI: InChI=1S/C31H30ClN3O5/c32-23-7-4-8-24-26(23)22(15-18-9-11-19(12-10-18)20-13-14-20)17-35(24)31-29(38)28(37)27(36)25(40-31)16-33-34-30(39)21-5-2-1-3-6-21/h1-12,16-17,20,25,27-29,31,36-38H,13-15H2,(H,34,39)/b33-16+/t25-,27-,28+,29-,31-/m1/s1
Standard InChI Key: KXVWUWKGTKFSEW-YPLKKZFVSA-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: 560.05 | Molecular Weight (Monoisotopic): 559.1874 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.63 | CX Basic pKa: 0.62 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.24 |
References
| 1. Maccari R, Ottanà R.. (2022) Sodium-Glucose Cotransporter Inhibitors as Antidiabetic Drugs: Current Development and Future Perspectives., 65 (16.0): [PMID:35924548] [10.1021/acs.jmedchem.2c00867] |
Source
Source(1):