ID: ALA2420945
Chembl Id: CHEMBL2420945
PubChem CID: 24767974
Max Phase: Preclinical
Molecular Formula: C13H15NO5
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCC(O)CC2)c1C(=O)O
Standard InChI: InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
Standard InChI Key: WHCKCCDPUOWOSW-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 |
|---|
| Molecular Weight: 265.26 | Molecular Weight (Monoisotopic): 265.0950 | AlogP: 1.04 | #Rotatable Bonds: 3 |
| 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: 3.66 | CX Basic pKa: 0.95 | CX LogP: 0.71 | CX LogD: -3.98 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.26 |
| 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] |
| 2. Hiraiwa Y, Saito J, Watanabe T, Yamada M, Morinaka A, Fukushima T, Kudo T.. (2014) X-ray crystallographic analysis of IMP-1 metallo-β-lactamase complexed with a 3-aminophthalic acid derivative, structure-based drug design, and synthesis of 3,6-disubstituted phthalic acid derivative inhibitors., 24 (20): [PMID:25246278] [10.1016/j.bmcl.2014.08.039] |
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