| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427696
Max Phase: Preclinical
Molecular Formula: C13H17N5O6
Molecular Weight: 339.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H17N5O6/c1-2-22-13(21)23-3-6-8(19)9(20)12(24-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
Standard InChI Key: NONYMNOHDABZON-WOUKDFQISA-N
Associated Targets(Human)
Sodium/nucleoside cotransporter 2 91 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 339.31 | Molecular Weight (Monoisotopic): 339.1179 | AlogP: -0.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 154.84 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 3.94 | CX LogP: -0.67 | CX LogD: -0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 0.91 |
References
| 1. Tatani K, Hiratochi M, Nonaka Y, Isaji M, Shuto S.. (2015) Identification of 8-aminoadenosine derivatives as a new class of human concentrative nucleoside transporter 2 inhibitors., 6 (3): [PMID:25815140] [10.1021/ml500343r] |
Source
Source(1):