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ID: ALA2272740
Max Phase: Preclinical
Molecular Formula: C23H24O5
Molecular Weight: 380.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C23H24O5/c1-4-28-23(25)22-18(16-10-11-20(26-2)21(14-16)27-3)12-17(13-19(22)24)15-8-6-5-7-9-15/h5-11,13-14,18,22H,4,12H2,1-3H3
Standard InChI Key: KQHYUKDHQXMGCL-UHFFFAOYSA-N
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: 380.44 | Molecular Weight (Monoisotopic): 380.1624 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 0.04 |
References
| 1. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC.. (2013) Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives., 59 [PMID:23229055] [10.1016/j.ejmech.2012.10.038] |
