| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4533293
Max Phase: Preclinical
Molecular Formula: C21H31NO6
Molecular Weight: 393.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCOc1ccc(OCCCC(=O)C(=O)NCCCC(=O)O)cc1
Standard InChI: InChI=1S/C21H31NO6/c1-2-3-4-5-15-27-17-10-12-18(13-11-17)28-16-7-8-19(23)21(26)22-14-6-9-20(24)25/h10-13H,2-9,14-16H2,1H3,(H,22,26)(H,24,25)
Standard InChI Key: ARNVTNLHAGOYHC-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: 393.48 | Molecular Weight (Monoisotopic): 393.2151 | AlogP: 3.35 | #Rotatable Bonds: 16 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.19 |
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):