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ID: ALA2152349
Max Phase: Preclinical
Molecular Formula: C24H26O
Molecular Weight: 330.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2cccc3ccccc23)C(C)(C)CCC1
Standard InChI: InChI=1S/C24H26O/c1-18-8-7-17-24(2,3)23(18)16-15-21(25)14-13-20-11-6-10-19-9-4-5-12-22(19)20/h4-6,9-16H,7-8,17H2,1-3H3/b14-13+,16-15+
Standard InChI Key: BMGICPYVPVXWOH-ZBMVRHCNSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.47 | Molecular Weight (Monoisotopic): 330.1984 | AlogP: 6.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.62 | CX LogD: 6.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 0.80 |
References
| 1. Sharma V, Singh G, Kaur H, Saxena AK, Ishar MP.. (2012) Synthesis of β-ionone derived chalcones as potent antimicrobial agents., 22 (20): [PMID:22999415] [10.1016/j.bmcl.2012.08.084] |
| 2. Sharma V, Chaudhary A, Arora S, Saxena AK, Ishar MP.. (2013) β-Ionone derived chalcones as potent antiproliferative agents., 69 [PMID:24056146] [10.1016/j.ejmech.2013.08.017] |
