| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581494
Max Phase: Preclinical
Molecular Formula: C16H22O3
Molecular Weight: 262.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1OC(=O)[C@@H]1CCCc1ccc(OC)cc1
Standard InChI: InChI=1S/C16H22O3/c1-3-5-15-14(16(17)19-15)7-4-6-12-8-10-13(18-2)11-9-12/h8-11,14-15H,3-7H2,1-2H3/t14-,15-/m1/s1
Standard InChI Key: GVNPMTJLKYPTPE-HUUCEWRRSA-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: 262.35 | Molecular Weight (Monoisotopic): 262.1569 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: 1.04 |
References
| 1. Dedaki C, Kokotou MG, Mouchlis VD, Limnios D, Lei X, Mu CT, Ramanadham S, Magrioti V, Dennis EA, Kokotos G.. (2019) β-Lactones: A Novel Class of Ca2+-Independent Phospholipase A2 (Group VIA iPLA2) Inhibitors with the Ability To Inhibit β-Cell Apoptosis., 62 (6): [PMID:30798607] [10.1021/acs.jmedchem.8b01216] |
Source
Source(1):