| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427687
Max Phase: Preclinical
Molecular Formula: C21H22N6O4
Molecular Weight: 422.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc3ccccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H22N6O4/c22-18-15-19(25-10-24-18)27(20-17(30)16(29)14(9-28)31-20)21(26-15)23-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14,16-17,20,28-30H,8-9H2,(H,23,26)(H2,22,24,25)/t14-,16-,17-,20-/m1/s1
Standard InChI Key: JNTFHPWPBKZFDG-WVSUBDOOSA-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: 422.45 | Molecular Weight (Monoisotopic): 422.1703 | AlogP: 0.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 151.57 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.47 | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.20 |
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):