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ID: ALA2272753
Max Phase: Preclinical
Molecular Formula: C21H18FNO5
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C21H18FNO5/c1-2-28-21(25)20-18(14-4-3-5-17(10-14)23(26)27)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
Standard InChI Key: FKPIHMWYZYRBSX-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: 383.38 | Molecular Weight (Monoisotopic): 383.1169 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -0.76 |
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] |
