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ID: ALA2272768
Max Phase: Preclinical
Molecular Formula: C19H14FN3O3
Molecular Weight: 351.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(C2CC(c3ccc(F)cc3)=Cc3n[nH]c(O)c32)c1
Standard InChI: InChI=1S/C19H14FN3O3/c20-14-6-4-11(5-7-14)13-9-16(18-17(10-13)21-22-19(18)24)12-2-1-3-15(8-12)23(25)26/h1-8,10,16H,9H2,(H2,21,22,24)
Standard InChI Key: IJNFVVCHJFYBRB-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: 351.34 | Molecular Weight (Monoisotopic): 351.1019 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.05 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.80 | CX Basic pKa: 2.45 | CX LogP: 3.80 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.75 |
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] |
