ID: ALA3276988
Chembl Id: CHEMBL3276988
Cas Number: 28884-17-5
PubChem CID: 563748
Max Phase: Preclinical
Molecular Formula: C16H13NOS
Molecular Weight: 267.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CSc2cc(-c3ccccc3)no2)cc1
Standard InChI: InChI=1S/C16H13NOS/c1-3-7-13(8-4-1)12-19-16-11-15(17-18-16)14-9-5-2-6-10-14/h1-11H,12H2
Standard InChI Key: TZGSQRNPJUQWND-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: 267.35 | Molecular Weight (Monoisotopic): 267.0718 | AlogP: 4.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -1.38 |
| 1. Carr JB, Durham HG, Hass DK.. (1977) Isoxazole anthelmintics., 20 (7): [PMID:874967] [10.1021/jm00217a014] |
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