| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272966
Max Phase: Preclinical
Molecular Formula: C21H18ClNO7S2
Molecular Weight: 495.96
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)c1
Standard InChI: InChI=1S/C21H18ClNO7S2/c1-11(2)30-21(27)13-5-3-4-12(8-13)16-10-18(31-19(16)22)32(28,29)23-14-6-7-15(20(25)26)17(24)9-14/h3-11,23-24H,1-2H3,(H,25,26)
Standard InChI Key: FKDJWDCUPAPLTK-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: 495.96 | Molecular Weight (Monoisotopic): 495.0213 | AlogP: 4.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.00 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.02 |
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):