ID: ALA2420944
Chembl Id: CHEMBL2420944
PubChem CID: 72163470
Max Phase: Preclinical
Molecular Formula: C14H17NO5
Molecular Weight: 279.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCCC(CO)C2)c1C(=O)O
Standard InChI: InChI=1S/C14H17NO5/c16-8-9-3-2-6-15(7-9)11-5-1-4-10(13(17)18)12(11)14(19)20/h1,4-5,9,16H,2-3,6-8H2,(H,17,18)(H,19,20)
Standard InChI Key: ZXSQHOYQZUWLRB-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: 279.29 | Molecular Weight (Monoisotopic): 279.1107 | AlogP: 1.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: 1.20 | CX LogP: 1.22 | CX LogD: -3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.45 |
| 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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