ID: ALA3937684
Chembl Id: CHEMBL3937684
PubChem CID: 58807382
Max Phase: Preclinical
Molecular Formula: C13H12O
Molecular Weight: 184.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C=CC(=O)/C1=C/c1ccccc1
Standard InChI: InChI=1S/C13H12O/c1-10-7-8-13(14)12(10)9-11-5-3-2-4-6-11/h2-10H,1H3/b12-9+
Standard InChI Key: SHTCKVGIZGDTDH-FMIVXFBMSA-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: 184.24 | Molecular Weight (Monoisotopic): 184.0888 | AlogP: 2.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: 1.10 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
