ID: ALA3329872
Chembl Id: CHEMBL3329872
PubChem CID: 90317514
Max Phase: Preclinical
Molecular Formula: C21H35NO4S
Molecular Weight: 397.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCOCC(=O)c1nc(CC(=O)OCC)cs1
Standard InChI: InChI=1S/C21H35NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-25-16-19(23)21-22-18(17-27-21)15-20(24)26-4-2/h17H,3-16H2,1-2H3
Standard InChI Key: YNIRPXYZGQNVRA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 397.58 | Molecular Weight (Monoisotopic): 397.2287 | AlogP: 5.37 | #Rotatable Bonds: 17 |
| Polar Surface Area: 65.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: -0.84 |
| 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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