ID: ALA3951674
Chembl Id: CHEMBL3951674
Cas Number: 858646-62-5
PubChem CID: 115063726
Max Phase: Preclinical
Molecular Formula: C11H9NO2
Molecular Weight: 187.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2ccc(C(=O)O)cc2cn1
Standard InChI: InChI=1S/C11H9NO2/c1-7-4-8-2-3-9(11(13)14)5-10(8)6-12-7/h2-6H,1H3,(H,13,14)
Standard InChI Key: KVMFOBYHZZGKKX-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: 187.20 | Molecular Weight (Monoisotopic): 187.0633 | AlogP: 2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.05 | CX Basic pKa: 6.05 | CX LogP: -0.11 | CX LogD: -1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.21 |
| 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] |
Source(1):
