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ID: ALA4447690
Max Phase: Preclinical
Molecular Formula: C16H23N3O3S
Molecular Weight: 337.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCCC2
Standard InChI: InChI=1S/C16H23N3O3S/c1-18-7-9-19(10-8-18)16(21)17-14-13(15(20)22-2)11-5-3-4-6-12(11)23-14/h3-10H2,1-2H3,(H,17,21)
Standard InChI Key: FGSGNCNSQLKFBF-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 2 975 Activities
Toll-like receptor 3 331 Activities
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Toll-like receptor 4 970 Activities
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TLR2/TLR6 50 Activities
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Toll-like receptor 1/2 401 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 337.45 | Molecular Weight (Monoisotopic): 337.1460 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: 6.88 | CX LogP: 3.36 | CX LogD: 3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.99 |
References
| 1. Chen Z, Cen X, Yang J, Lin Z, Liu M, Cheng K.. (2019) Synthesis of urea analogues bearing N-alkyl-N'-(thiophen-2-yl) scaffold and evaluation of their innate immune response to toll-like receptors., 169 [PMID:30852386] [10.1016/j.ejmech.2019.02.067] |
Source
Source(1):