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ID: ALA3596951
Max Phase: Preclinical
Molecular Formula: C20H9F4NO3
Molecular Weight: 387.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1ccc(F)cc1F
Standard InChI: InChI=1S/C20H9F4NO3/c21-11-2-4-13(15(23)8-11)10-1-6-18-14(7-10)19(26)25(20(27)28-18)17-5-3-12(22)9-16(17)24/h1-9H
Standard InChI Key: ZZQCBKFWNSPHFO-UHFFFAOYSA-N
Associated Targets(non-human)
Tumor necrosis factor ligand superfamily member 11 83 Activities
RAW264.7 28094 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 387.29 | Molecular Weight (Monoisotopic): 387.0519 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.21 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.82 |
References
| 1. Lee CC, Liu FL, Chen CL, Chen TC, Liu FC, Ahmed Ali AA, Chang DM, Huang HS.. (2015) Novel inhibitors of RANKL-induced osteoclastogenesis: Design, synthesis, and biological evaluation of 6-(2,4-difluorophenyl)-3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-diones., 23 (15): [PMID:26081760] [10.1016/j.bmc.2015.06.007] |
Source
Source(1):