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ID: ALA2152336
Max Phase: Preclinical
Molecular Formula: C21H23NO
Molecular Weight: 305.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)C(C)(C)CCC1
Standard InChI: InChI=1S/C21H23NO/c1-16-5-4-14-21(2,3)20(16)13-12-19(23)11-10-17-6-8-18(15-22)9-7-17/h6-13H,4-5,14H2,1-3H3/b11-10+,13-12+
Standard InChI Key: UZMRZZLNSXSNRI-AQASXUMVSA-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: 305.42 | Molecular Weight (Monoisotopic): 305.1780 | AlogP: 5.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.86 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 0.73 |
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] |
