| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4448451
Max Phase: Preclinical
Molecular Formula: C23H35NO5
Molecular Weight: 405.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(OCCCC(=O)C(=O)NCCCC(=O)O)cc1
Standard InChI: InChI=1S/C23H35NO5/c1-2-3-4-5-6-7-10-19-13-15-20(16-14-19)29-18-9-11-21(25)23(28)24-17-8-12-22(26)27/h13-16H,2-12,17-18H2,1H3,(H,24,28)(H,26,27)
Standard InChI Key: WZQLWABCJJIYQI-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 |
|---|
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: 405.54 | Molecular Weight (Monoisotopic): 405.2515 | AlogP: 4.30 | #Rotatable Bonds: 17 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -0.16 |
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):