| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143506
Max Phase: Preclinical
Molecular Formula: C13H16N2O5
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C13H16N2O5/c1-2-3-4-8-6-15(13(19)14-12(8)18)11-5-9(17)10(7-16)20-11/h6,9-11,16-17H,4-5,7H2,1H3,(H,14,18,19)/t9-,10+,11+/m0/s1
Standard InChI Key: LIKIUSIZHMIRDF-HBNTYKKESA-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: 280.28 | Molecular Weight (Monoisotopic): 280.1059 | AlogP: -1.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 1.14 |
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):