ID: ALA193948
Chembl Id: CHEMBL193948
Cas Number: 849502-01-8
PubChem CID: 5276660
Max Phase: Preclinical
Molecular Formula: C12H11FN2O2
Molecular Weight: 234.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(Cc2ccc(F)cc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H11FN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)
Standard InChI Key: AKTFBWCFHDPTKF-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: 234.23 | Molecular Weight (Monoisotopic): 234.0805 | AlogP: 1.03 | #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: 10.46 | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.37 |
| 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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