| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4756083
Max Phase: Preclinical
Molecular Formula: C21H19ClF2O5S
Molecular Weight: 456.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
Standard InChI: InChI=1S/C21H19ClF2O5S/c22-14-8-15(26)13(19-18(27)20(28)21(23,24)17(9-25)29-19)7-11(14)6-12-5-10-3-1-2-4-16(10)30-12/h1-5,7-8,17-20,25-28H,6,9H2/t17-,18+,19+,20-/m1/s1
Standard InChI Key: URGFAONHCWSEQV-FUMNGEBKSA-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: 456.89 | Molecular Weight (Monoisotopic): 456.0610 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.28 |
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):