ID: ALA3908259
Chembl Id: CHEMBL3908259
Cas Number: 886505-71-1
PubChem CID: 40480494
Max Phase: Preclinical
Molecular Formula: C12H10N2O2
Molecular Weight: 214.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccnc1-c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C12H10N2O2/c13-10-5-2-6-14-11(10)8-3-1-4-9(7-8)12(15)16/h1-7H,13H2,(H,15,16)
Standard InChI Key: SQTOVETVJWMCLR-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: 214.22 | Molecular Weight (Monoisotopic): 214.0742 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.83 | CX Basic pKa: 5.05 | CX LogP: 0.46 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.60 |
| 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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