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ID: ALA2152348
Max Phase: Preclinical
Molecular Formula: C18H22O2
Molecular Weight: 270.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2ccoc2)C(C)(C)CCC1
Standard InChI: InChI=1S/C18H22O2/c1-14-5-4-11-18(2,3)17(14)9-8-16(19)7-6-15-10-12-20-13-15/h6-10,12-13H,4-5,11H2,1-3H3/b7-6+,9-8+
Standard InChI Key: QLQHUIIQULBZCC-BLHCBFLLSA-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: 270.37 | Molecular Weight (Monoisotopic): 270.1620 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: 1.68 |
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] |
