| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286061
Max Phase: Preclinical
Molecular Formula: C28H26N6O2
Molecular Weight: 478.56
Associated Items:
Representations
Canonical SMILES: Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCOCC4)cc4nccnc34)cc21
Standard InChI: InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)
Standard InChI Key: PNSFFJLFHRNWQC-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: 478.56 | Molecular Weight (Monoisotopic): 478.2117 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -0.98 |
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):