ID: ALA566579
Chembl Id: CHEMBL566579
PubChem CID: 45486596
Max Phase: Preclinical
Molecular Formula: C14H10O5
Molecular Weight: 258.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(-c2ccc(O)cc2)c1C(=O)O
Standard InChI: InChI=1S/C14H10O5/c15-9-6-4-8(5-7-9)10-2-1-3-11(13(16)17)12(10)14(18)19/h1-7,15H,(H,16,17)(H,18,19)
Standard InChI Key: YBOMNBAPMQXIHR-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: 258.23 | Molecular Weight (Monoisotopic): 258.0528 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.69 | CX Basic pKa: ┄ | CX LogP: 2.63 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 0.19 |
| 1. Hiraiwa Y, Morinaka A, Fukushima T, Kudo T.. (2009) Metallo-beta-lactamase inhibitory activity of phthalic acid derivatives., 19 (17): [PMID:19632114] [10.1016/j.bmcl.2009.07.018] |
| 2. 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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