| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593972
Max Phase: Preclinical
Molecular Formula: C28H36FNO3S
Molecular Weight: 485.67
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)NS(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C28H36FNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-34(32,33)27-24-22-26(29)23-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,22-25H,2,5,8,11,14,17,20-21H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Standard InChI Key: HCXJTOQFTRXKTI-KUBAVDMBSA-N
Associated Targets(Human)
Anandamide amidohydrolase 3465 Activities
Associated Targets(non-human)
RBL-2H3 1162 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 485.67 | Molecular Weight (Monoisotopic): 485.2400 | AlogP: 7.11 | #Rotatable Bonds: 16 |
| Polar Surface Area: 63.24 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 7.69 | CX LogD: 6.74 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.07 |
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):