| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2048066
Max Phase: Preclinical
Molecular Formula: C21H40N2O6S
Molecular Weight: 448.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
Standard InChI: InChI=1S/C21H40N2O6S/c1-3-4-5-6-7-8-9-10-11-12-19(25)29-13-14-30-16-17(22)20(26)23-18(15-24)21(27)28-2/h17-18,24H,3-16,22H2,1-2H3,(H,23,26)/t17-,18-/m0/s1
Standard InChI Key: PJDSOIWXZGVSBS-ROUUACIJSA-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: 448.63 | Molecular Weight (Monoisotopic): 448.2607 | AlogP: 2.16 | #Rotatable Bonds: 19 |
| 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: 2.61 | CX LogD: 1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: 0.18 |
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):