| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349318
Max Phase: Preclinical
Molecular Formula: C20H34O3
Molecular Weight: 322.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](O)/C=C\C=C/C/C=C\CCCCCCC(=O)O
Standard InChI: InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14-/t19-/m0/s1
Standard InChI Key: IUKXMNDGTWTNTP-VFHXCWEZSA-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: 322.49 | Molecular Weight (Monoisotopic): 322.2508 | AlogP: 5.41 | #Rotatable Bonds: 15 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.89 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 3.24 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: 1.99 |
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):