ID: ALA4746119
Chembl Id: CHEMBL4746119
PubChem CID: 45880009
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc2cc(NC(=O)/C=C/c3ccco3)ccc2[nH]1
Standard InChI: InChI=1S/C16H14N2O2/c1-11-9-12-10-13(4-6-15(12)17-11)18-16(19)7-5-14-3-2-8-20-14/h2-10,17H,1H3,(H,18,19)/b7-5+
Standard InChI Key: UYWWFJSEOMYYNW-FNORWQNLSA-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: Unknown | 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: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.55 |
| 1. Sun Y,Lu H,Fang X,Xiao S,Yang F,Chen Y,Wang H,Li X,Lu J,Lin H,Luo C,Zhao K,Chen S. (2021) Discovery of a novel 53BP1 inhibitor through AlphaScreen-based high-throughput screening., 34 [PMID:33571875] [10.1016/j.bmc.2021.116054] |
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