ID: ALA2420932
Chembl Id: CHEMBL2420932
PubChem CID: 20062998
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(OCc2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C15H12O5/c16-14(17)11-7-4-8-12(13(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
Standard InChI Key: KHDMFSQVFYSAQO-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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: -2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.20 |
| 1. Hiraiwa Y, Morinaka A, Fukushima T, Kudo T.. (2013) Metallo-β-lactamase inhibitory activity of 3-alkyloxy and 3-amino phthalic acid derivatives and their combination effect with carbapenem., 21 (18): [PMID:23920484] [10.1016/j.bmc.2013.07.006] |
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