ID: ALA76162
Chembl Id: CHEMBL76162
PubChem CID: 10087403
Max Phase: Preclinical
Molecular Formula: C19H15NO4
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cc(CCc3ccccc3)ccc2n1
Standard InChI: InChI=1S/C19H15NO4/c21-18(22)15-11-17(19(23)24)20-16-9-8-13(10-14(15)16)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,21,22)(H,23,24)
Standard InChI Key: KMPIPLBBMYVZPI-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: 321.33 | Molecular Weight (Monoisotopic): 321.1001 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| 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: 0.95 | CX Basic pKa: 4.93 | CX LogP: 3.66 | CX LogD: -2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.28 |
| 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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