| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281340
Max Phase: Preclinical
Molecular Formula: C28H27FN2O2
Molecular Weight: 442.53
Associated Items:
Representations
Canonical SMILES: CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccccc1
Standard InChI: InChI=1S/C28H27FN2O2/c1-17(2)16-23-24(18-8-4-3-5-9-18)25(26(32)19-12-14-20(29)15-13-19)28(31-23)21-10-6-7-11-22(21)30-27(28)33/h3-15,17,23-25,31H,16H2,1-2H3,(H,30,33)
Standard InChI Key: PYFJVNFFYXGKQF-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Aspergillus flavus 8875 Activities
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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 |
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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: 442.53 | Molecular Weight (Monoisotopic): 442.2057 | AlogP: 5.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 8.50 | CX LogP: 5.61 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.16 |
References
| 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712] [10.1016/j.ejmech.2020.113102] |
Source
Source(1):