| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1649596
Max Phase: Preclinical
Molecular Formula: C9H13N2O5P
Molecular Weight: 260.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C/C=C/CCP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C9H13N2O5P/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H,10,12,13)(H2,14,15,16)/b2-1+
Standard InChI Key: HEHXPGYOJLWXPS-OWOJBTEDSA-N
Associated Targets(Human)
Thymidylate kinase 169 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: 260.19 | Molecular Weight (Monoisotopic): 260.0562 | AlogP: -0.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.39 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: -0.89 | CX LogD: -3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: 0.17 |
References
| 1. Topalis D, Pradère U, Roy V, Caillat C, Azzouzi A, Broggi J, Snoeck R, Andrei G, Lin J, Eriksson S, Alexandre JA, El-Amri C, Deville-Bonne D, Meyer P, Balzarini J, Agrofoglio LA.. (2011) Novel antiviral C5-substituted pyrimidine acyclic nucleoside phosphonates selected as human thymidylate kinase substrates., 54 (1): [PMID:21128666] [10.1021/jm1011462] |
Source
Source(1):