ID: ALA3940427
Chembl Id: CHEMBL3940427
PubChem CID: 58602380
Max Phase: Preclinical
Molecular Formula: C13H20O
Molecular Weight: 192.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1C=CC(=O)/C1=C/C(C)C
Standard InChI: InChI=1S/C13H20O/c1-4-5-6-11-7-8-13(14)12(11)9-10(2)3/h7-11H,4-6H2,1-3H3/b12-9+
Standard InChI Key: OVEVORNQNNKISM-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: 192.30 | Molecular Weight (Monoisotopic): 192.1514 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| 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: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.62 | Np Likeness Score: 1.73 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
