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ID: ALA2152338
Max Phase: Preclinical
Molecular Formula: C21H26O
Molecular Weight: 294.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2ccc(C)cc2)C(C)(C)CCC1
Standard InChI: InChI=1S/C21H26O/c1-16-7-9-18(10-8-16)11-12-19(22)13-14-20-17(2)6-5-15-21(20,3)4/h7-14H,5-6,15H2,1-4H3/b12-11+,14-13+
Standard InChI Key: DTZDYNMDJXOHTI-LDHFCIDVSA-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: 294.44 | Molecular Weight (Monoisotopic): 294.1984 | AlogP: 5.66 | #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: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 1.08 |
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] |
