| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589435
Max Phase: Preclinical
Molecular Formula: C30H39NO5S
Molecular Weight: 525.71
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(C(=O)OC)cc1
Standard InChI: InChI=1S/C30H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)31-37(34,35)28-25-23-27(24-26-28)30(33)36-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-26H,3,6,9,12,15,18,21-22H2,1-2H3,(H,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
Standard InChI Key: CPQZSMQVEOZFFI-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: 525.71 | Molecular Weight (Monoisotopic): 525.2549 | AlogP: 6.76 | #Rotatable Bonds: 17 |
| Polar Surface Area: 89.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 7.55 | CX LogD: 6.61 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: 0.13 |
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):