| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650754
Max Phase: Preclinical
Molecular Formula: C8H11N2O5P
Molecular Weight: 246.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C/C=C/CP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C8H11N2O5P/c11-7-3-5-10(8(12)9-7)4-1-2-6-16(13,14)15/h1-3,5H,4,6H2,(H,9,11,12)(H2,13,14,15)/b2-1+
Standard InChI Key: GXKCIWVPHHHYHS-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: 246.16 | Molecular Weight (Monoisotopic): 246.0406 | AlogP: -0.73 | #Rotatable Bonds: 4 |
| 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: 1.74 | CX Basic pKa: | CX LogP: -1.16 | CX LogD: -3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: -0.12 |
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):