ID: ALA3935371
Chembl Id: CHEMBL3935371
PubChem CID: 58602374
Max Phase: Preclinical
Molecular Formula: C11H11NO
Molecular Weight: 173.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=CC(Nc2ccccc2)C1
Standard InChI: InChI=1S/C11H11NO/c13-11-7-6-10(8-11)12-9-4-2-1-3-5-9/h1-7,10,12H,8H2
Standard InChI Key: SMQWJDLUAJHXIJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 173.21 | Molecular Weight (Monoisotopic): 173.0841 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.10 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.74 | Np Likeness Score: 0.67 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
