ID: ALA4582529
Chembl Id: CHEMBL4582529
PubChem CID: 102346959
Max Phase: Preclinical
Molecular Formula: C15H13NO5
Molecular Weight: 287.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NOC(=O)Oc1ccccc1)OCc1ccccc1
Standard InChI: InChI=1S/C15H13NO5/c17-14(19-11-12-7-3-1-4-8-12)16-21-15(18)20-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17)
Standard InChI Key: TXGRAKTZNIOFIG-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: 287.27 | Molecular Weight (Monoisotopic): 287.0794 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| 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: 6.10 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.44 |
| 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] |
| 2. Nagulapalli Venkata KC, Ellebrecht M, Tripathi SK.. (2021) Efforts towards the inhibitor design for New Delhi metallo-beta-lactamase (NDM-1)., 225 [PMID:34391033] [10.1016/j.ejmech.2021.113747] |
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