| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592877
Max Phase: Preclinical
Molecular Formula: C25H38O4
Molecular Weight: 402.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO
Standard InChI: InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Standard InChI Key: NHNGEAQTTQPSCX-KUBAVDMBSA-N
Associated Targets(non-human)
RBL-2H3 1162 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 402.58 | Molecular Weight (Monoisotopic): 402.2770 | AlogP: 5.36 | #Rotatable Bonds: 17 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 1.19 |
References
| 1. Kim IH, Kanayama Y, Nishiwaki H, Sugahara T, Nishi K.. (2019) Structure-Activity Relationships of Fish Oil Derivatives with Antiallergic Activity in Vitro and in Vivo., 62 (21): [PMID:31618024] [10.1021/acs.jmedchem.9b00994] |
Source
Source(1):