ID: ALA3931620
Chembl Id: CHEMBL3931620
Cas Number: 339333-76-5
PubChem CID: 11321536
Max Phase: Preclinical
Molecular Formula: C13H11NO
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1cccc(-c2ccncc2)c1
Standard InChI: InChI=1S/C13H11NO/c1-10(15)12-3-2-4-13(9-12)11-5-7-14-8-6-11/h2-9H,1H3
Standard InChI Key: ZLJWVMPGPJLLBA-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: 197.24 | Molecular Weight (Monoisotopic): 197.0841 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.02 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -0.81 |
| 1. Lund BA, Christopeit T, Guttormsen Y, Bayer A, Leiros HK.. (2016) Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening., 59 (11): [PMID:27165692] [10.1021/acs.jmedchem.6b00660] |
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