ID: ALA2420936
Chembl Id: CHEMBL2420936
PubChem CID: 72163336
Max Phase: Preclinical
Molecular Formula: C13H14O7
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCCCOc1cccc(C(=O)O)c1C(=O)O
Standard InChI: InChI=1S/C13H14O7/c14-10(15)6-1-2-7-20-9-5-3-4-8(12(16)17)11(9)13(18)19/h3-5H,1-2,6-7H2,(H,14,15)(H,16,17)(H,18,19)
Standard InChI Key: OCMJRBVQXMMEHE-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: 282.25 | Molecular Weight (Monoisotopic): 282.0740 | AlogP: 1.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.13 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.57 | CX Basic pKa: ┄ | CX LogP: 1.58 | CX LogD: -7.06 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 0.08 |
| 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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