| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228278
Max Phase: Preclinical
Molecular Formula: C20H39NO2
Molecular Weight: 325.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O
Standard InChI: InChI=1S/C20H39NO2/c1-2-3-4-5-8-11-17-21-19-15-12-14-18(19)13-9-6-7-10-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1
Standard InChI Key: WMGPSLDKGIYXAW-OALUTQOASA-N
Associated Targets(non-human)
Cyclooxygenase 304 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 325.54 | Molecular Weight (Monoisotopic): 325.2981 | AlogP: 5.53 | #Rotatable Bonds: 15 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: 11.03 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: 0.65 |
References
| 1. Venton DL, Enke SE, Le Breton GC.. (1979) Azaprostanoic acid derivatives. Inhibitors of arachidonic acid induced platelet aggregation., 22 (7): [PMID:109614] [10.1021/jm00193a014] |
Source
Source(1):