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ID: ALA3125455
Max Phase: Preclinical
Molecular Formula: C21H25ClO6
Molecular Weight: 408.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
Standard InChI: InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i9D2
Standard InChI Key: JVHXJTBJCFBINQ-UUFJFONJSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
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Associated Targets(non-human)
Canis familiaris 36305 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: 408.88 | Molecular Weight (Monoisotopic): 408.1340 | AlogP: 1.84 | #Rotatable Bonds: 6 |
| 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: 12.57 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 0.61 |
References
| 1. Xu G, Lv B, Roberge JY, Xu B, Du J, Dong J, Chen Y, Peng K, Zhang L, Tang X, Feng Y, Xu M, Fu W, Zhang W, Zhu L, Deng Z, Sheng Z, Welihinda A, Sun X.. (2014) Design, synthesis, and biological evaluation of deuterated C-aryl glycoside as a potent and long-acting renal sodium-dependent glucose cotransporter 2 inhibitor for the treatment of type 2 diabetes., 57 (4): [PMID:24456245] [10.1021/jm401780b] |
Source
Source(1):