ID: ALA3949422
Chembl Id: CHEMBL3949422
PubChem CID: 58602354
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=CC(NC(=O)Oc2ccccc2)C1
Standard InChI: InChI=1S/C12H11NO3/c14-10-7-6-9(8-10)13-12(15)16-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,13,15)
Standard InChI Key: KYAZGCZYEOSFSL-UHFFFAOYSA-N
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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: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 1.67 | #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: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: 0.29 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
