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ID: ALA3942645
Max Phase: Preclinical
Molecular Formula: C17H19NO3
Molecular Weight: 285.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccccc1
Standard InChI: InChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-9-10-15(19)13(14)11-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,18,20)/b13-11+
Standard InChI Key: CKBQEJRDEZZXQG-ACCUITESSA-N
Associated Targets(Human)
Heat shock factor protein 28 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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Associated Targets(non-human)
Respirovirus muris 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 285.34 | Molecular Weight (Monoisotopic): 285.1365 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: 0.22 |
References
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source
Source(1):