| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4755187
Max Phase: Preclinical
Molecular Formula: C23H26F2O7
Molecular Weight: 452.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCO2
Standard InChI: InChI=1S/C23H26F2O7/c1-30-18-10-16(27)15(21-20(28)22(29)23(24,25)19(11-26)32-21)9-14(18)8-12-4-5-17-13(7-12)3-2-6-31-17/h4-5,7,9-10,19-22,26-29H,2-3,6,8,11H2,1H3/t19-,20+,21+,22-/m1/s1
Standard InChI Key: LPRSLQSOVPNTKW-CLAROIROSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
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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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Mus musculus 284745 Activities
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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: 452.45 | Molecular Weight (Monoisotopic): 452.1647 | AlogP: 2.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 1.07 |
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):