| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427698
Max Phase: Preclinical
Molecular Formula: C18H19N5O6
Molecular Weight: 401.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H19N5O6/c19-15-12-16(21-8-20-15)23(9-22-12)17-14(25)13(24)11(29-17)7-28-18(26)27-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,24-25H,6-7H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: ASYVXINHQDJGMW-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: 401.38 | Molecular Weight (Monoisotopic): 401.1335 | AlogP: 0.38 | #Rotatable Bonds: 5 |
| 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: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 0.70 |
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):