ID: ALA3329868
Chembl Id: CHEMBL3329868
PubChem CID: 90319731
Max Phase: Preclinical
Molecular Formula: C17H13NO2S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)c1nccs1
Standard InChI: InChI=1S/C17H13NO2S/c19-16(17-18-10-11-21-17)12-20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2
Standard InChI Key: VWEGEVVUALSCKZ-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: 295.36 | Molecular Weight (Monoisotopic): 295.0667 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.39 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.04 |
| 1. Kokotos G, Feuerherm AJ, Barbayianni E, Shah I, Sæther M, Magrioti V, Nguyen T, Constantinou-Kokotou V, Dennis EA, Johansen B.. (2014) Inhibition of group IVA cytosolic phospholipase A2 by thiazolyl ketones in vitro, ex vivo, and in vivo., 57 (18): [PMID:25152071] [10.1021/jm500192s] |
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