ID: ALA190912
Chembl Id: CHEMBL190912
Cas Number: 57712-67-1
PubChem CID: 5276659
Max Phase: Preclinical
Molecular Formula: C11H9BrN2O2
Molecular Weight: 281.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n(Cc2ccccc2)cc1Br
Standard InChI: InChI=1S/C11H9BrN2O2/c12-9-7-14(11(16)13-10(9)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15,16)
Standard InChI Key: NYNOBRTYKCVRJN-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: Small molecule | 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: 281.11 | Molecular Weight (Monoisotopic): 279.9847 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.79 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.90 | Np Likeness Score: -1.10 |
| 1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S.. (2005) LEA3D: a computer-aided ligand design for structure-based drug design., 48 (7): [PMID:15801836] [10.1021/jm0492296] |
| 2. (2008) Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, |
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