ID: ALA72332
Chembl Id: CHEMBL72332
PubChem CID: 11746539
Max Phase: Preclinical
Molecular Formula: C11H7NO5
Molecular Weight: 233.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cccc(O)c2n1
Standard InChI: InChI=1S/C11H7NO5/c13-8-3-1-2-5-6(10(14)15)4-7(11(16)17)12-9(5)8/h1-4,13H,(H,14,15)(H,16,17)
Standard InChI Key: JGQUGXNCZRPZFH-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: 233.18 | Molecular Weight (Monoisotopic): 233.0324 | AlogP: 1.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.72 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.12 | CX Basic pKa: 6.02 | CX LogP: -0.03 | CX LogD: -4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 0.01 |
| 1. Carrigan CN, Bartlett RD, Esslinger CS, Cybulski KA, Tongcharoensirikul P, Bridges RJ, Thompson CM.. (2002) Synthesis and in vitro pharmacology of substituted quinoline-2,4-dicarboxylic acids as inhibitors of vesicular glutamate transport., 45 (11): [PMID:12014964] [10.1021/jm010261z] |
| 2. Carrigan CN, Esslinger CS, Bartlett RD, Bridges RJ, Thompson CM.. (1999) Quinoline-2,4-dicarboxylic acids: synthesis and evaluation as inhibitors of the glutamate vesicular transport system., 9 (17): [PMID:10498218] [10.1016/s0960-894x(99)00444-8] |
| 3. Favre-Besse FC, Poirel O, Bersot T, Kim-Grellier E, Daumas S, El Mestikawy S, Acher FC, Pietrancosta N.. (2014) Design, synthesis and biological evaluation of small-azo-dyes as potent Vesicular Glutamate Transporters inhibitors., 78 [PMID:24686010] [10.1016/j.ejmech.2014.03.056] |
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