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ID: ALA3125156
Max Phase: Preclinical
Molecular Formula: C15H18BrN3O5
Molecular Weight: 400.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nnn(-c2ccc(Br)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O
Standard InChI: InChI=1S/C15H18BrN3O5/c1-3-24-15(23)11-12(14(22)13(21)8(2)20)19(18-17-11)10-6-4-9(16)5-7-10/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
Standard InChI Key: XMRKJAXKIRJPFH-YZMDESFKSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 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: 400.23 | Molecular Weight (Monoisotopic): 399.0430 | AlogP: 0.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.02 |
References
| 1. Putapatri SR, Kanwal A, Banerjee SK, Kantevari S.. (2014) Synthesis of novel l-rhamnose derived acyclic C-nucleosides with substituted 1,2,3-triazole core as potent sodium-glucose co-transporter (SGLT) inhibitors., 24 (6): [PMID:24556379] [10.1016/j.bmcl.2014.01.077] |
Source
Source(1):