| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288625
Max Phase: Preclinical
Molecular Formula: C21H18FNO7S
Molecular Weight: 447.44
Associated Items:
Representations
Canonical SMILES: O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
Standard InChI: InChI=1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2
Standard InChI Key: QRDFCYMUXHUTCS-UHFFFAOYSA-N
Associated Targets(Human)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1469 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: 447.44 | Molecular Weight (Monoisotopic): 447.0788 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.35 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.95 |
References
| 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] |
Source
Source(1):