| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272308
Max Phase: Preclinical
Molecular Formula: C23H19N5O2S
Molecular Weight: 429.51
Associated Items:
Representations
Canonical SMILES: Cn1ccc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21
Standard InChI: InChI=1S/C23H19N5O2S/c1-28-10-6-15-3-4-16(11-21(15)28)18-12-17(13-19-23(18)26-9-8-25-19)27-20-14-24-7-5-22(20)31(2,29)30/h3-14,27H,1-2H3
Standard InChI Key: HOUUDGXVQXSLHK-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: 429.51 | Molecular Weight (Monoisotopic): 429.1259 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.15 |
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):