ID: ALA96749
Chembl Id: CHEMBL96749
PubChem CID: 44327118
Max Phase: Preclinical
Molecular Formula: C26H43N2NaO5S
Molecular Weight: 496.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c(NC(=O)CCCCCCCCC)c1.[Na+]
Standard InChI: InChI=1S/C26H44N2O5S.Na/c1-3-5-7-9-11-13-15-17-25(29)27-22-19-20-24(34(31,32)33)23(21-22)28-26(30)18-16-14-12-10-8-6-4-2;/h19-21H,3-18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32,33);/q;+1/p-1
Standard InChI Key: DOFCCXRGIUNPPD-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 496.71 | Molecular Weight (Monoisotopic): 496.2971 | AlogP: 7.09 | #Rotatable Bonds: 19 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.93 | CX Basic pKa: ┄ | CX LogP: 6.09 | CX LogD: 5.53 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: -0.71 |
| 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] |
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