ID: ALA3979080
Chembl Id: CHEMBL3979080
PubChem CID: 58602355
Max Phase: Preclinical
Molecular Formula: C8H11NO3
Molecular Weight: 169.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)NC1C=CC(=O)C1
Standard InChI: InChI=1S/C8H11NO3/c1-2-12-8(11)9-6-3-4-7(10)5-6/h3-4,6H,2,5H2,1H3,(H,9,11)
Standard InChI Key: CYSKUYNOHZLCPM-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 |
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| Molecular Weight: 169.18 | Molecular Weight (Monoisotopic): 169.0739 | AlogP: 0.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.66 | Np Likeness Score: 0.59 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
