ID: ALA5273338
Chembl Id: CHEMBL5273338
Max Phase: Preclinical
Molecular Formula: C19H13NO
Molecular Weight: 271.32
Associated Items:
Canonical SMILES: O=C(c1ccccc1)c1cc2c(ccc3ccccc32)[nH]1
Standard InChI: InChI=1S/C19H13NO/c21-19(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-17(16)20-18/h1-12,20H
Standard InChI Key: RGRNKAPBCROJME-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: 271.32 | Molecular Weight (Monoisotopic): 271.0997 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.34 | CX Basic pKa: ┄ | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
| 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):
