| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4761283
Max Phase: Preclinical
Molecular Formula: C20H21ClF2O6
Molecular Weight: 430.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
Standard InChI: InChI=1S/C20H21ClF2O6/c1-28-12-4-2-10(3-5-12)6-11-7-13(15(25)8-14(11)21)18-17(26)19(27)20(22,23)16(9-24)29-18/h2-5,7-8,16-19,24-27H,6,9H2,1H3/t16-,17+,18+,19-/m1/s1
Standard InChI Key: VCUVOYYYEQWSEP-YDZRNGNQSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 430.83 | Molecular Weight (Monoisotopic): 430.0995 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: 0.84 |
References
| 1. Xu G,Du F,Kuo GH,Xu JZ,Liang Y,Demarest K,Gaul MD. (2020) 5,5-Difluoro- and 5-Fluoro-5-methyl-hexose-based C-Glucosides as potent and orally bioavailable SGLT1 and SGLT2 dual inhibitors., 30 (17): [PMID:32738984] [10.1016/j.bmcl.2020.127387] |
Source
Source(1):