| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427692
Max Phase: Preclinical
Molecular Formula: C13H17N5O5
Molecular Weight: 323.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H17N5O5/c1-2-7(19)22-3-6-9(20)10(21)13(23-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
Standard InChI Key: HHBDDEZLXDKDHK-ZRFIDHNTSA-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: 323.31 | Molecular Weight (Monoisotopic): 323.1230 | AlogP: -1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.61 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 3.94 | CX LogP: -0.95 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: 1.11 |
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):