| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266497
Max Phase: Preclinical
Molecular Formula: C22H24N4O5
Molecular Weight: 424.46
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C22H24N4O5/c23-17(10-14-11-24-18-4-2-1-3-16(14)18)21(29)25-12-20(28)26-19(22(30)31)9-13-5-7-15(27)8-6-13/h1-8,11,17,19,24,27H,9-10,12,23H2,(H,25,29)(H,26,28)(H,30,31)/t17-,19-/m1/s1
Standard InChI Key: WVHUFSCKCBQKJW-IEBWSBKVSA-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: 424.46 | Molecular Weight (Monoisotopic): 424.1747 | AlogP: 0.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 157.54 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 7.65 | CX LogP: -1.38 | CX LogD: -1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: 0.03 |
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):