ID: ALA2420947
Chembl Id: CHEMBL2420947
PubChem CID: 72163472
Max Phase: Preclinical
Molecular Formula: C15H19NO5
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCC(CCO)CC2)c1C(=O)O
Standard InChI: InChI=1S/C15H19NO5/c17-9-6-10-4-7-16(8-5-10)12-3-1-2-11(14(18)19)13(12)15(20)21/h1-3,10,17H,4-9H2,(H,18,19)(H,20,21)
Standard InChI Key: JUPKSVYZIJVWHR-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: 293.32 | Molecular Weight (Monoisotopic): 293.1263 | AlogP: 1.68 | #Rotatable Bonds: 5 |
| 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: 3.85 | CX Basic pKa: 1.23 | CX LogP: 1.54 | CX LogD: -3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -0.17 |
| 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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