ID: ALA3899843
Chembl Id: CHEMBL3899843
PubChem CID: 58602370
Max Phase: Preclinical
Molecular Formula: C14H22O
Molecular Weight: 206.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1C=CC(=O)/C1=C/CC(C)C
Standard InChI: InChI=1S/C14H22O/c1-4-5-6-12-8-10-14(15)13(12)9-7-11(2)3/h8-12H,4-7H2,1-3H3/b13-9+
Standard InChI Key: JMZMUSAQYGYPIK-UKTHLTGXSA-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: 206.33 | Molecular Weight (Monoisotopic): 206.1671 | AlogP: 3.90 | #Rotatable Bonds: 5 |
| 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: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: 1.85 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
