| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280134
Max Phase: Preclinical
Molecular Formula: C11H10ClN3O2S
Molecular Weight: 283.74
Associated Items:
Representations
Canonical SMILES: CC(Sc1nnc(-c2ccc(Cl)cc2)[nH]1)C(=O)O
Standard InChI: InChI=1S/C11H10ClN3O2S/c1-6(10(16)17)18-11-13-9(14-15-11)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
Standard InChI Key: PZYIYUOVNPIVBS-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine phosphorylase 504 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 283.74 | Molecular Weight (Monoisotopic): 283.0182 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 1.65 | CX LogP: 2.57 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.54 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):