| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3809514
Max Phase: Preclinical
Molecular Formula: C26H30N6O6
Molecular Weight: 522.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H30N6O6/c27-23-20-24(30-14-29-23)32(25-22(36)21(35)19(13-34)38-25)26(31-20)28-12-15-7-8-17(16-5-2-1-3-6-16)18(11-15)37-10-4-9-33/h1-3,5-8,11,14,19,21-22,25,33-36H,4,9-10,12-13H2,(H,28,31)(H2,27,29,30)/t19-,21-,22-,25-/m1/s1
Standard InChI Key: VTLIALLBFGPVSI-PTGPVQHPSA-N
Associated Targets(Human)
Sodium/nucleoside cotransporter 2 91 Activities
Associated Targets(non-human)
Sodium/nucleoside cotransporter 2 36 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: 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: 522.56 | Molecular Weight (Monoisotopic): 522.2227 | AlogP: 1.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 181.03 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.47 | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: 0.23 |
References
| 1. Tatani K, Hiratochi M, Kikuchi N, Kuramochi Y, Watanabe S, Yamauchi Y, Itoh F, Isaji M, Shuto S.. (2016) Identification of Adenine and Benzimidazole Nucleosides as Potent Human Concentrative Nucleoside Transporter 2 Inhibitors: Potential Treatment for Hyperuricemia and Gout., 59 (8): [PMID:27007871] [10.1021/acs.jmedchem.5b01884] |
Source
Source(1):