| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA262658
Max Phase: Preclinical
Molecular Formula: C42H75N2NaO5S
Molecular Weight: 721.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCCCCCCCCCC)cc(S(=O)(=O)[O-])c1.[Na+]
Standard InChI: InChI=1S/C42H76N2O5S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-38-35-39(37-40(36-38)50(47,48)49)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-37H,3-34H2,1-2H3,(H,43,45)(H,44,46)(H,47,48,49);/q;+1/p-1
Standard InChI Key: YSBPRARKFWUCQC-UHFFFAOYSA-M
Associated Targets(non-human)
Scavenger receptor type A 57 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: 721.15 | Molecular Weight (Monoisotopic): 720.5475 | AlogP: 13.33 | #Rotatable Bonds: 35 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.93 | CX Basic pKa: | CX LogP: 12.55 | CX LogD: 11.99 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: -0.38 |
References
| 1. Yoshiizumi K, Nakajima F, Dobashi R, Nishimura N, Ikeda S.. (2004) 2,4-Bis(octadecanoylamino)benzenesulfonic acid sodium salt as a novel scavenger receptor inhibitor with low molecular weight., 14 (11): [PMID:15125934] [10.1016/j.bmcl.2004.03.082] |
Source
Source(1):