ID: ALA5284965
Chembl Id: CHEMBL5284965
Max Phase: Preclinical
Molecular Formula: C16H9BrN2O2
Molecular Weight: 341.16
Associated Items:
Canonical SMILES: O=c1cc(-c2nc3ccccc3[nH]2)c2cc(Br)ccc2o1
Standard InChI: InChI=1S/C16H9BrN2O2/c17-9-5-6-14-10(7-9)11(8-15(20)21-14)16-18-12-3-1-2-4-13(12)19-16/h1-8H,(H,18,19)
Standard InChI Key: NAHJGXQEFFGYPP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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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: 341.16 | Molecular Weight (Monoisotopic): 339.9847 | AlogP: 4.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 2.83 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.65 |
| 1. Qin HL, Zhang ZW, Ravindar L, Rakesh KP.. (2020) Antibacterial activities with the structure-activity relationship of coumarin derivatives., 207 [PMID:32971428] [10.1016/j.ejmech.2020.112832] |
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