| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349314
Max Phase: Preclinical
Molecular Formula: C22H34O4
Molecular Weight: 362.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OC(C)=O
Standard InChI: InChI=1S/C22H34O4/c1-3-4-14-17-21(26-20(2)23)18-15-12-10-8-6-5-7-9-11-13-16-19-22(24)25/h5-6,9-12,15,18,21H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)/b6-5-,11-9-,12-10-,18-15+/t21-/m0/s1
Standard InChI Key: AGAAOHXFBRGCFM-UZOJNLMYSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 2865 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: 362.51 | Molecular Weight (Monoisotopic): 362.2457 | AlogP: 5.76 | #Rotatable Bonds: 15 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.82 | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 3.26 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.17 | Np Likeness Score: 1.95 |
References
| 1. Haviv F, Ratajczyk JD, DeNet RW, Martin YC, Dyer RD, Carter GW.. (1987) Structural requirements for the inhibition of 5-lipoxygenase by 15-hydroxyeicosa-5,8,11,13-tetraenoic acid analogues., 30 (2): [PMID:3806609] [10.1021/jm00385a005] |
Source
Source(1):