ID: ALA4454688
Chembl Id: CHEMBL4454688
PubChem CID: 155523611
Max Phase: Preclinical
Molecular Formula: C20H35NO6
Molecular Weight: 385.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)CCCNC(=O)C(=O)CCCCCCCCCCCC(=O)O
Standard InChI: InChI=1S/C20H35NO6/c1-2-27-19(25)15-12-16-21-20(26)17(22)13-10-8-6-4-3-5-7-9-11-14-18(23)24/h2-16H2,1H3,(H,21,26)(H,23,24)
Standard InChI Key: CJUMAXNCELEBIY-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 385.50 | Molecular Weight (Monoisotopic): 385.2464 | AlogP: 3.39 | #Rotatable Bonds: 18 |
| Polar Surface Area: 109.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.95 | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 1.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.21 | Np Likeness Score: 0.02 |
| 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] |
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