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ID: ALA3109906
Max Phase: Preclinical
Molecular Formula: C13H20N2O2S
Molecular Weight: 268.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1ccccc1)NCCN1CCCC1
Standard InChI: InChI=1S/C13H20N2O2S/c16-18(17,12-13-6-2-1-3-7-13)14-8-11-15-9-4-5-10-15/h1-3,6-7,14H,4-5,8-12H2
Standard InChI Key: WQGCOZZUFSPJBM-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 9 360 Activities
TLR2/TLR6 253 Activities
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Toll-like receptor 4 808 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 268.38 | Molecular Weight (Monoisotopic): 268.1245 | AlogP: 1.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 7.76 | CX LogP: 0.99 | CX LogD: 0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.91 |
References
| 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
Source
Source(1):