ID: ALA2420941
Chembl Id: CHEMBL2420941
PubChem CID: 24767971
Max Phase: Preclinical
Molecular Formula: C12H13NO4
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCCC2)c1C(=O)O
Standard InChI: InChI=1S/C12H13NO4/c14-11(15)8-4-3-5-9(10(8)12(16)17)13-6-1-2-7-13/h3-5H,1-2,6-7H2,(H,14,15)(H,16,17)
Standard InChI Key: QQKGLKGVVRESIR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 235.24 | Molecular Weight (Monoisotopic): 235.0845 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.65 | CX Basic pKa: 0.93 | CX LogP: 1.80 | CX LogD: -2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -0.56 |
| 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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