ID: ALA4514634
Chembl Id: CHEMBL4514634
PubChem CID: 102396112
Max Phase: Preclinical
Molecular Formula: C16H15NO5
Molecular Weight: 301.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NOC(=O)Oc1ccccc1)OCCc1ccccc1
Standard InChI: InChI=1S/C16H15NO5/c18-15(20-12-11-13-7-3-1-4-8-13)17-22-16(19)21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
Standard InChI Key: RHMNUMKPTSRJGC-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: Unknown | 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: 301.30 | Molecular Weight (Monoisotopic): 301.0950 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.86 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.15 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -0.35 |
| 1. Malico AA, Dave K, Adediran SA, Pratt RF.. (2019) Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C β-lactamase., 27 (7): [PMID:30792103] [10.1016/j.bmc.2019.02.023] |
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