| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228281
Max Phase: Preclinical
Molecular Formula: C19H29NO2
Molecular Weight: 303.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCC[C@H]1CCC[C@@H]1NCc1ccccc1
Standard InChI: InChI=1S/C19H29NO2/c21-19(22)14-7-2-1-6-11-17-12-8-13-18(17)20-15-16-9-4-3-5-10-16/h3-5,9-10,17-18,20H,1-2,6-8,11-15H2,(H,21,22)/t17-,18-/m0/s1
Standard InChI Key: LOYQIPDYKKUIMR-ROUUACIJSA-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: 303.45 | Molecular Weight (Monoisotopic): 303.2198 | AlogP: 4.37 | #Rotatable Bonds: 10 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.31 | CX Basic pKa: 9.93 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 0.37 |
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):