ID: ALA3981459
Chembl Id: CHEMBL3981459
PubChem CID: 58602362
Max Phase: Preclinical
Molecular Formula: C13H19NO5
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N(C(=O)OC(C)(C)C)C1C=CC(=O)C1
Standard InChI: InChI=1S/C13H19NO5/c1-5-18-11(16)14(9-6-7-10(15)8-9)12(17)19-13(2,3)4/h6-7,9H,5,8H2,1-4H3
Standard InChI Key: CNNQCGFSPCPZNK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 269.30 | Molecular Weight (Monoisotopic): 269.1263 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: 0.03 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
