| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3109020
Max Phase: Preclinical
Molecular Formula: C23H26FNO5
Molecular Weight: 415.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
Standard InChI: InChI=1S/C23H26FNO5/c1-2-13-6-8-14(9-7-13)10-15-11-25(17-5-3-4-16(24)19(15)17)23-22(29)21(28)20(27)18(12-26)30-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
Standard InChI Key: OJLFHAUEWOXGIM-DODNOZFWSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
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Associated Targets(non-human)
Solute carrier family 2, facilitated glucose transporter member 1 20 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 415.46 | Molecular Weight (Monoisotopic): 415.1795 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: 0.43 |
References
| 1. Nomura S, Yamamoto Y, Matsumura Y, Ohba K, Sakamaki S, Kimata H, Nakayama K, Kuriyama C, Matsushita Y, Ueta K, Tsuda-Tsukimoto M.. (2014) Novel Indole-N-glucoside, TA-1887 As a Sodium Glucose Cotransporter 2 Inhibitor for Treatment of Type 2 Diabetes., 5 (1): [PMID:24900773] [10.1021/ml400339b] |
Source
Source(1):