ID: ALA471741
Chembl Id: CHEMBL471741
PubChem CID: 20496538
Max Phase: Preclinical
Molecular Formula: C16H13NO4S
Molecular Weight: 315.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)Oc1cccc2cccc(Nc3ccccc3)c12
Standard InChI: InChI=1S/C16H13NO4S/c18-22(19,20)21-15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
Standard InChI Key: XCXVLPCQWWFEQW-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.35 | Molecular Weight (Monoisotopic): 315.0565 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.65 | CX Basic pKa: ┄ | CX LogP: 2.13 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.17 |
| 1. Chuang S, Velkov T, Horne J, Porter CJ, Scanlon MJ.. (2008) Characterization of the drug binding specificity of rat liver fatty acid binding protein., 51 (13): [PMID:18533710] [10.1021/jm701192w] |
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