ID: ALA5199206
Chembl Id: CHEMBL5199206
PubChem CID: 168291829
Max Phase: Preclinical
Molecular Formula: C20H11BrO3
Molecular Weight: 379.21
Associated Items:
Canonical SMILES: O=C1C(Br)=C(Oc2ccc3ccccc3c2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C20H11BrO3/c21-17-18(22)15-7-3-4-8-16(15)19(23)20(17)24-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
Standard InChI Key: YEPKKQPYUTYBTB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 379.21 | Molecular Weight (Monoisotopic): 377.9892 | AlogP: 4.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 0.17 |
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
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