| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228280
Max Phase: Preclinical
Molecular Formula: C18H35NO2
Molecular Weight: 297.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O
Standard InChI: InChI=1S/C18H35NO2/c1-2-3-4-9-15-19-17-13-10-12-16(17)11-7-5-6-8-14-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)/t16-,17-/m0/s1
Standard InChI Key: JLZNNGJOIWGTIB-IRXDYDNUSA-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: 297.48 | Molecular Weight (Monoisotopic): 297.2668 | AlogP: 4.75 | #Rotatable Bonds: 13 |
| 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: 11.03 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 0.71 |
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):