ID: ALA5285350
Chembl Id: CHEMBL5285350
Max Phase: Preclinical
Molecular Formula: C19H14FNO6S
Molecular Weight: 403.39
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
Standard InChI: InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)
Standard InChI Key: DDVUKRHRMBDQTD-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: 403.39 | Molecular Weight (Monoisotopic): 403.0526 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.93 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.22 | CX Basic pKa: ┄ | CX LogP: 3.95 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.08 |
| 1. Wang Y, Qu C, Liu T, Wang C.. (2020) PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships., 203 [PMID:32679452] [10.1016/j.ejmech.2020.112612] |
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