| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608475
Max Phase: Preclinical
Molecular Formula: C15H20N2O6
Molecular Weight: 324.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C#Cc1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H20N2O6/c1-15(2,3)5-4-8-6-17(14(22)16-12(8)21)13-11(20)10(19)9(7-18)23-13/h6,9-11,13,18-20H,7H2,1-3H3,(H,16,21,22)/t9-,10-,11-,13?/m1/s1
Standard InChI Key: FHKMOCWIZOMDLM-RUPPFBPSSA-N
Associated Targets(non-human)
L1210 27553 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: 324.33 | Molecular Weight (Monoisotopic): 324.1321 | AlogP: -1.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: -0.51 | CX LogD: -0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: 0.89 |
References
| 1. De Clercq E, Descamps J, Balzarini J, Giziewicz J, Barr PJ, Robins MJ.. (1983) Nucleic acid related compounds. 40. Synthesis and biological activities of 5-alkynyluracil nucleosides., 26 (5): [PMID:6302254] [10.1021/jm00359a008] |
Source
Source(1):