ID: ALA2289394
Chembl Id: CHEMBL2289394
PubChem CID: 18332481
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O2
Molecular Weight: 415.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H20F3N3O2/c1-14-12-20(30-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+
Standard InChI Key: CLVKLTWCEWOCBD-VXEJUVPYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 415.42 | Molecular Weight (Monoisotopic): 415.1508 | AlogP: 5.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.23 |
| 1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M. (2000) Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles, 25 (3): [10.1584/jpestics.25.240] |
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