ID: ALA73363
Chembl Id: CHEMBL73363
PubChem CID: 11046864
Max Phase: Preclinical
Molecular Formula: C23H15NO4
Molecular Weight: 369.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cc(/C=C/c3cccc4ccccc34)ccc2n1
Standard InChI: InChI=1S/C23H15NO4/c25-22(26)19-13-21(23(27)28)24-20-11-9-14(12-18(19)20)8-10-16-6-3-5-15-4-1-2-7-17(15)16/h1-13H,(H,25,26)(H,27,28)/b10-8+
Standard InChI Key: ZELWZCAEMFLMDS-CSKARUKUSA-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: 369.38 | Molecular Weight (Monoisotopic): 369.1001 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| 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: 0.90 | CX Basic pKa: 4.89 | CX LogP: 5.16 | CX LogD: -1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -0.31 |
| 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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