ID: ALA5282410
Chembl Id: CHEMBL5282410
Max Phase: Preclinical
Molecular Formula: C18H13ClN2O
Molecular Weight: 272.31
Associated Items:
Canonical SMILES: Cl.O=C(c1ccncc1)c1cc2c(ccc3ccccc32)[nH]1
Standard InChI: InChI=1S/C18H12N2O.ClH/c21-18(13-7-9-19-10-8-13)17-11-15-14-4-2-1-3-12(14)5-6-16(15)20-17;/h1-11,20H;1H
Standard InChI Key: XICPSSYMYJGBJK-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: 272.31 | Molecular Weight (Monoisotopic): 272.0950 | AlogP: 3.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.33 | CX Basic pKa: 3.00 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.57 |
| 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] |
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