| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427699
Max Phase: Preclinical
Molecular Formula: C12H16N6O5
Molecular Weight: 324.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16N6O5/c1-14-12(21)22-2-5-7(19)8(20)11(23-5)18-4-17-6-9(13)15-3-16-10(6)18/h3-5,7-8,11,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: HJFULAPSZBQQMV-IOSLPCCCSA-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: 324.30 | Molecular Weight (Monoisotopic): 324.1182 | AlogP: -1.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 157.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.94 | CX LogP: -1.76 | CX LogD: -1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: 0.95 |
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):