ID: ALA3329870
Chembl Id: CHEMBL3329870
PubChem CID: 118599443
Max Phase: Preclinical
Molecular Formula: C23H27NO2S
Molecular Weight: 381.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C23H27NO2S/c1-2-3-4-5-6-7-10-18-13-15-19(16-14-18)26-17-21(25)23-24-20-11-8-9-12-22(20)27-23/h8-9,11-16H,2-7,10,17H2,1H3
Standard InChI Key: WENPHZPOXVGBFA-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: 381.54 | Molecular Weight (Monoisotopic): 381.1763 | AlogP: 6.46 | #Rotatable Bonds: 11 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.19 | CX LogD: 7.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.98 |
| 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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