ID: ALA5282621
Chembl Id: CHEMBL5282621
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O
Molecular Weight: 323.78
Associated Items:
Canonical SMILES: O=C1NC=NC2C1C(c1ccc(Cl)cc1)=CN2c1ccccc1
Standard InChI: InChI=1S/C18H14ClN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11,16-17H,(H,20,21,23)
Standard InChI Key: UMXKVJOXIIHCRI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 323.78 | Molecular Weight (Monoisotopic): 323.0825 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.98 | CX Basic pKa: 4.13 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -0.18 |
| 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(1):
