ID: ALA5205786
Chembl Id: CHEMBL5205786
PubChem CID: 118703105
Max Phase: Preclinical
Molecular Formula: C13H12O3S
Molecular Weight: 248.30
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)O)cc1-c1ccsc1
Standard InChI: InChI=1S/C13H12O3S/c1-16-12-3-2-9(7-13(14)15)6-11(12)10-4-5-17-8-10/h2-6,8H,7H2,1H3,(H,14,15)
Standard InChI Key: JRNVDXIGCSDEEN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 248.30 | Molecular Weight (Monoisotopic): 248.0507 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.82 | CX Basic pKa: ┄ | CX LogP: 2.88 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -1.03 |
| 1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD.. (2021) Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors., 224 [PMID:34274831] [10.1016/j.ejmech.2021.113698] |
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