| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2048065
Max Phase: Preclinical
Molecular Formula: C17H32N2O6S
Molecular Weight: 392.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
Standard InChI: InChI=1S/C17H32N2O6S/c1-3-4-5-6-7-8-15(21)25-9-10-26-12-13(18)16(22)19-14(11-20)17(23)24-2/h13-14,20H,3-12,18H2,1-2H3,(H,19,22)/t13-,14-/m0/s1
Standard InChI Key: CBLRRJLZCXEOOU-KBPBESRZSA-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 |
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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: 392.52 | Molecular Weight (Monoisotopic): 392.1981 | AlogP: 0.60 | #Rotatable Bonds: 15 |
| 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: 0.83 | CX LogD: 0.09 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: 0.21 |
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):