ID: ALA73412
Chembl Id: CHEMBL73412
PubChem CID: 11109123
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cccc(-c3ccccc3)c2n1
Standard InChI: InChI=1S/C17H11NO4/c19-16(20)13-9-14(17(21)22)18-15-11(7-4-8-12(13)15)10-5-2-1-3-6-10/h1-9H,(H,19,20)(H,21,22)
Standard InChI Key: CWBNCWXCCCIIBM-UHFFFAOYSA-N
| 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: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.49 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.82 | CX Basic pKa: 4.71 | CX LogP: 3.48 | CX LogD: -3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.35 |
| 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] |
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