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ID: ALA1623904
Max Phase: Preclinical
Molecular Formula: C11H15N3
Molecular Weight: 189.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(N)nc2ccccc21
Standard InChI: InChI=1S/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)
Standard InChI Key: BPFMGSARUNSBFM-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Toll-like receptor 2 975 Activities
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Toll-like receptor 3 331 Activities
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Toll-like receptor 4 970 Activities
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Toll-like receptor 5 190 Activities
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Toll-like receptor 7 2626 Activities
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Toll-like receptor 9 943 Activities
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Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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Associated Targets(non-human)
Agrobacterium tumefaciens 620 Activities
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Alternaria alternata 757 Activities
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Botrytis cinerea 4183 Activities
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Agrobacterium sp. 52 Activities
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Pseudomonas viridiflava 56 Activities
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Pseudomonas savastanoi pv. glycinea 52 Activities
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Pseudomonas savastanoi pv. phaseolicola 86 Activities
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Xanthomonas campestris pv. campestris 52 Activities
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Xanthomonas phaseoli pv. phaseoli 52 Activities
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Xanthomonas euvesicatoria 74 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: 189.26 | Molecular Weight (Monoisotopic): 189.1266 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.67 | CX LogP: 2.66 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.81 | Np Likeness Score: -1.29 |
References
| 1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199] |
| 2. Beesu M, Malladi SS, Fox LM, Jones CD, Dixit A, David SA.. (2014) Human Toll-like receptor 8-selective agonistic activities in 1-alkyl-1H-benzimidazol-2-amines., 57 (17): [PMID:25102141] [10.1021/jm500701q] |
Source
Source(1):