ID: ALA3910343
Chembl Id: CHEMBL3910343
Cas Number: 876905-58-7
PubChem CID: 46316420
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccncc2)cc(-c2ccncc2)c1
Standard InChI: InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21)
Standard InChI Key: NNTKTJCJOPINGZ-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: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.08 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.71 | CX Basic pKa: 5.37 | CX LogP: 1.20 | CX LogD: -0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.35 |
| 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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