| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA598508
Max Phase: Preclinical
Molecular Formula: C12H15N3O3
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2[nH]1
Standard InChI: InChI=1S/C12H15N3O3/c1-7-4-8-5-15(12(17)14-11(8)13-7)10-3-2-9(6-16)18-10/h4-5,9-10,16H,2-3,6H2,1H3,(H,13,14,17)/t9-,10+/m0/s1
Standard InChI Key: GTASLRSNNYVTHT-VHSXEESVSA-N
Associated Targets(non-human)
Deoxynucleoside kinase 95 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: 249.27 | Molecular Weight (Monoisotopic): 249.1113 | AlogP: 0.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: -0.63 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: 0.48 |
References
| 1. Li Y, Soni PB, Liu L, Zhang X, Liotta DC, Lutz S.. (2010) Synthesis of fluorescent nucleoside analogs as probes for 2'-deoxyribonucleoside kinases., 20 (3): [PMID:20060716] [10.1016/j.bmcl.2009.12.097] |
Source
Source(1):