| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427685
Max Phase: Preclinical
Molecular Formula: C18H22N6O5
Molecular Weight: 402.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C18H22N6O5/c1-28-10-4-2-9(3-5-10)6-20-18-23-12-15(19)21-8-22-16(12)24(18)17-14(27)13(26)11(7-25)29-17/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: OCVHHTYMKYCAEV-LSCFUAHRSA-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: 402.41 | Molecular Weight (Monoisotopic): 402.1652 | AlogP: -0.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 160.80 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.47 | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: 0.24 |
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):