| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3960495
Max Phase: Preclinical
Molecular Formula: C20H25NO3
Molecular Weight: 327.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(/C=C2/C(=O)C=C[C@@H]2NC(=O)OC(C)(C)C)c(C)c1
Standard InChI: InChI=1S/C20H25NO3/c1-12-9-13(2)15(14(3)10-12)11-16-17(7-8-18(16)22)21-19(23)24-20(4,5)6/h7-11,17H,1-6H3,(H,21,23)/b16-11+/t17-/m0/s1
Standard InChI Key: DTNRAPYSPDBFRW-YTBHAWNYSA-N
Associated Targets(Human)
Heat shock factor protein 28 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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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: 327.42 | Molecular Weight (Monoisotopic): 327.1834 | AlogP: 4.03 | #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: | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: 0.09 |
References
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source
Source(1):