| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609644
Max Phase: Preclinical
Molecular Formula: C12H14N2O6
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#Cc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11?/m1/s1
Standard InChI Key: QLOCVMVCRJOTTM-OEJXEDHQSA-N
Associated Targets(non-human)
L1210 27553 Activities
Molecule Features
| Natural Product: Yes | 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: 282.25 | Molecular Weight (Monoisotopic): 282.0852 | AlogP: -2.48 | #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: -1.55 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: 1.26 |
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):