ID: ALA2420933
Chembl Id: CHEMBL2420933
PubChem CID: 12699998
Max Phase: Preclinical
Molecular Formula: C12H14O5
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOc1cccc(C(=O)O)c1C(=O)O
Standard InChI: InChI=1S/C12H14O5/c1-2-3-7-17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-6H,2-3,7H2,1H3,(H,13,14)(H,15,16)
Standard InChI Key: QPFBMSRTTJUMHT-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: 238.24 | Molecular Weight (Monoisotopic): 238.0841 | AlogP: 2.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.65 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: -3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.11 |
| 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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