| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4460161
Max Phase: Preclinical
Molecular Formula: C25H40N2O6S
Molecular Weight: 496.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCNC(=O)C(=O)CCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C25H40N2O6S/c1-3-33-24(29)14-12-19-26-25(30)23(28)13-10-8-6-4-5-7-9-11-20-27-34(31,32)22-17-15-21(2)16-18-22/h15-18,27H,3-14,19-20H2,1-2H3,(H,26,30)
Standard InChI Key: JYPZIZGPEYHGDE-UHFFFAOYSA-N
Associated Targets(Human)
Cytosolic phospholipase A2 785 Activities
Calcium-independent phospholipase A2 359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 496.67 | Molecular Weight (Monoisotopic): 496.2607 | AlogP: 3.81 | #Rotatable Bonds: 19 |
| Polar Surface Area: 118.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.75 |
References
| 1. Antonopoulou G, Magrioti V, Kokotou MG, Nikolaou A, Barbayianni E, Mouchlis VD, Dennis EA, Kokotos G.. (2016) 2-Oxoamide inhibitors of cytosolic group IVA phospholipase A2 with reduced lipophilicity., 24 (19): [PMID:27522578] [10.1016/j.bmc.2016.07.057] |
Source
Source(1):