ID: ALA3944280
Chembl Id: CHEMBL3944280
Cas Number: 129441-80-1
PubChem CID: 14525368
Max Phase: Preclinical
Molecular Formula: C12H11NO2
Molecular Weight: 201.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=CC(NC(=O)c2ccccc2)C1
Standard InChI: InChI=1S/C12H11NO2/c14-11-7-6-10(8-11)13-12(15)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,15)
Standard InChI Key: LLPILMUHGPFVJK-UHFFFAOYSA-N
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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: 201.22 | Molecular Weight (Monoisotopic): 201.0790 | AlogP: 1.31 | #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: ┄ | CX Basic pKa: ┄ | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: 0.32 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
