| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276434
Max Phase: Preclinical
Molecular Formula: C25H20BrFN2O3
Molecular Weight: 495.35
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)cc1)C1C(c2ccc(Br)cc2)C(CO)NC12C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C25H20BrFN2O3/c26-16-9-5-14(6-10-16)21-20(13-30)29-25(18-3-1-2-4-19(18)28-24(25)32)22(21)23(31)15-7-11-17(27)12-8-15/h1-12,20-22,29-30H,13H2,(H,28,32)
Standard InChI Key: DOGKNXHFBJUDPU-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 495.35 | Molecular Weight (Monoisotopic): 494.0641 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 7.68 | CX LogP: 4.08 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.23 |
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):