ID: ALA2420934
Chembl Id: CHEMBL2420934
PubChem CID: 24767957
Max Phase: Preclinical
Molecular Formula: C17H22O5
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(OCCCC2CCCCC2)c1C(=O)O
Standard InChI: InChI=1S/C17H22O5/c18-16(19)13-9-4-10-14(15(13)17(20)21)22-11-5-8-12-6-2-1-3-7-12/h4,9-10,12H,1-3,5-8,11H2,(H,18,19)(H,20,21)
Standard InChI Key: HNUDOOSRJQQHBM-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: 306.36 | Molecular Weight (Monoisotopic): 306.1467 | AlogP: 3.82 | #Rotatable Bonds: 7 |
| 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: 4.06 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.75 | 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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