ID: ALA2133115
Chembl Id: CHEMBL2133115
PubChem CID: 53348204
Max Phase: Preclinical
Molecular Formula: C19H14N2O
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C(=O)c2cc3c(ccc4ccccc43)[nH]2)cc1
Standard InChI: InChI=1S/C19H14N2O/c20-14-8-5-13(6-9-14)19(22)18-11-16-15-4-2-1-3-12(15)7-10-17(16)21-18/h1-11,21H,20H2
Standard InChI Key: FRIGMYLLVAJOTF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 286.33 | Molecular Weight (Monoisotopic): 286.1106 | AlogP: 4.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.88 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.35 | CX Basic pKa: 3.07 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -0.34 |
| 1. PubChem BioAssay data set, |
| 2. 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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