| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA96802
Max Phase: Preclinical
Molecular Formula: C37H71N2NaO6S
Molecular Weight: 673.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N1C[C@H](OS(=O)(=O)[O-])C[C@H]1C(=O)NCCCCCCCCCCCCCC.[Na+]
Standard InChI: InChI=1S/C37H72N2O6S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-36(40)39-33-34(45-46(42,43)44)32-35(39)37(41)38-31-29-27-25-23-21-16-14-12-10-8-6-4-2;/h34-35H,3-33H2,1-2H3,(H,38,41)(H,42,43,44);/q;+1/p-1/t34-,35+;/m1./s1
Standard InChI Key: OOLZFGGUMHZSLV-CEGNZRHUSA-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: 673.06 | Molecular Weight (Monoisotopic): 672.5111 | AlogP: 9.85 | #Rotatable Bonds: 32 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.73 | CX Basic pKa: | CX LogP: 9.38 | CX LogD: 8.60 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 0.04 |
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):