ID: ALA2420938
Chembl Id: CHEMBL2420938
PubChem CID: 24767962
Max Phase: Preclinical
Molecular Formula: C11H12O6
Molecular Weight: 240.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(OCCCO)c1C(=O)O
Standard InChI: InChI=1S/C11H12O6/c12-5-2-6-17-8-4-1-3-7(10(13)14)9(8)11(15)16/h1,3-4,12H,2,5-6H2,(H,13,14)(H,15,16)
Standard InChI Key: VHFZZCCKXZDYQR-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: 240.21 | Molecular Weight (Monoisotopic): 240.0634 | AlogP: 0.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.65 | CX Basic pKa: ┄ | CX LogP: 0.50 | CX LogD: -5.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.21 |
| 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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