| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2048064
Max Phase: Preclinical
Molecular Formula: C13H24N2O6S
Molecular Weight: 336.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
Standard InChI: InChI=1S/C13H24N2O6S/c1-3-4-11(17)21-5-6-22-8-9(14)12(18)15-10(7-16)13(19)20-2/h9-10,16H,3-8,14H2,1-2H3,(H,15,18)/t9-,10-/m0/s1
Standard InChI Key: YFZAHPIYWOTSHE-UWVGGRQHSA-N
Associated Targets(Human)
Toll-like receptor 2 975 Activities
Associated Targets(non-human)
Toll-like receptor 2 148 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: 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: 336.41 | Molecular Weight (Monoisotopic): 336.1355 | AlogP: -0.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 127.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 8.06 | CX LogP: -0.94 | CX LogD: -1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.33 | Np Likeness Score: 0.15 |
References
| 1. Salunke DB, Shukla NM, Yoo E, Crall BM, Balakrishna R, Malladi SS, David SA.. (2012) Structure-activity relationships in human Toll-like receptor 2-specific monoacyl lipopeptides., 55 (7): [PMID:22385476] [10.1021/jm3000533] |
Source
Source(1):