| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273875
Max Phase: Preclinical
Molecular Formula: C25H22N8O
Molecular Weight: 450.51
Associated Items:
Representations
Canonical SMILES: Cc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
Standard InChI: InChI=1S/C25H22N8O/c1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h4-14,24,30H,1-3H3/t24-/m0/s1
Standard InChI Key: FRMBZXPQJOYLID-DEOSSOPVSA-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: 450.51 | Molecular Weight (Monoisotopic): 450.1917 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.48 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.24 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.09 |
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):