ID: ALA2420940
Chembl Id: CHEMBL2420940
PubChem CID: 20355188
Max Phase: Preclinical
Molecular Formula: C10H11NO4
Molecular Weight: 209.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc(C(=O)O)c1C(=O)O
Standard InChI: InChI=1S/C10H11NO4/c1-11(2)7-5-3-4-6(9(12)13)8(7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
Standard InChI Key: SJAXNTIFHHIZLM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 209.20 | Molecular Weight (Monoisotopic): 209.0688 | AlogP: 1.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.64 | CX Basic pKa: 0.83 | CX LogP: 1.40 | CX LogD: -3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.45 |
| 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] |
Source(1):
