ID: ALA259486
Chembl Id: CHEMBL259486
PubChem CID: 44449560
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCn1ccc(OCc2ccccc2)cc1=O
Standard InChI: InChI=1S/C15H13NO2/c1-2-9-16-10-8-14(11-15(16)17)18-12-13-6-4-3-5-7-13/h1,3-8,10-11H,9,12H2
Standard InChI Key: RYMMYIKJVZTFPY-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: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
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