| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589046
Max Phase: Preclinical
Molecular Formula: C25H37NO3
Molecular Weight: 399.58
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)NCC(=O)OC
Standard InChI: InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-23H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
Standard InChI Key: VTTGQZNTDJQOSC-JDPCYWKWSA-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: 399.58 | Molecular Weight (Monoisotopic): 399.2773 | AlogP: 5.75 | #Rotatable Bonds: 16 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: 0.42 |
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):