| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583033
Max Phase: Preclinical
Molecular Formula: C25H39NO5
Molecular Weight: 433.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(OCCCC(=O)C(=O)NCCCC(=O)OCC)cc1
Standard InChI: InChI=1S/C25H39NO5/c1-3-5-6-7-8-9-12-21-15-17-22(18-16-21)31-20-11-13-23(27)25(29)26-19-10-14-24(28)30-4-2/h15-18H,3-14,19-20H2,1-2H3,(H,26,29)
Standard InChI Key: MCEWEKKGIFHUFX-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 433.59 | Molecular Weight (Monoisotopic): 433.2828 | AlogP: 4.78 | #Rotatable Bonds: 18 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -0.30 |
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):