ID: ALA3946735
Chembl Id: CHEMBL3946735
PubChem CID: 18436288
Max Phase: Preclinical
Molecular Formula: C7H8ClNO2
Molecular Weight: 173.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=CC(NC(=O)CCl)C1
Standard InChI: InChI=1S/C7H8ClNO2/c8-4-7(11)9-5-1-2-6(10)3-5/h1-2,5H,3-4H2,(H,9,11)
Standard InChI Key: RUMORPMPZWAZOZ-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: 173.60 | Molecular Weight (Monoisotopic): 173.0244 | AlogP: 0.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.55 | CX Basic pKa: ┄ | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.61 | Np Likeness Score: 0.68 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
