ID: ALA308405
Chembl Id: CHEMBL308405
PubChem CID: 11067194
Max Phase: Preclinical
Molecular Formula: C17H11N3O4
Molecular Weight: 321.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cc(/N=N/c3ccccc3)ccc2n1
Standard InChI: InChI=1S/C17H11N3O4/c21-16(22)13-9-15(17(23)24)18-14-7-6-11(8-12(13)14)20-19-10-4-2-1-3-5-10/h1-9H,(H,21,22)(H,23,24)/b20-19+
Standard InChI Key: PJILPUSLVMMWEV-FMQUCBEESA-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: 321.29 | Molecular Weight (Monoisotopic): 321.0750 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.21 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.88 | CX Basic pKa: 4.79 | CX LogP: 4.24 | CX LogD: -2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.66 |
| 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] |
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