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ID: ALA5209063
Max Phase: Preclinical
Molecular Formula: C21H13F2NO
Molecular Weight: 333.34
Associated Items:
Representations
Canonical SMILES: Fc1cc(F)cc(-c2cc(Oc3ccccc3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C21H13F2NO/c22-15-10-14(11-16(23)12-15)20-13-21(25-17-6-2-1-3-7-17)18-8-4-5-9-19(18)24-20/h1-13H
Standard InChI Key: TWGDYKCKTOIGEY-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 333.34 | Molecular Weight (Monoisotopic): 333.0965 | AlogP: 5.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.87 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.90 |
References
| 1. Nahide PD, Alba-Betancourt C, Chávez-Rivera R, Romo-Rodríguez P, Solís-Hernández M, Segura-Quezada LA, Torres-Carbajal KR, Gámez-Montaño R, Deveze-Álvarez MA, Ramírez-Morales MA, Alonso-Castro AJ, Zapata-Morales JR, Ruiz-Padilla AJ, Mendoza-Macías CL, Meza-Carmen V, Cortés-García CJ, Corrales-Escobosa AR, Núñez-Anita RE, Ortíz-Alvarado R, Chacón-García L, Solorio-Alvarado CR.. (2022) Novel 2-aryl-4-aryloxyquinoline-based fungistatics for Mucor circinelloides. Biological evaluation of activity, QSAR and docking study., 63 [PMID:35245665] [10.1016/j.bmcl.2022.128649] |
