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ID: ALA3245663
Max Phase: Preclinical
Molecular Formula: C11H7FN4
Molecular Weight: 214.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-n2nnc3cccnc32)cc1
Standard InChI: InChI=1S/C11H7FN4/c12-8-3-5-9(6-4-8)16-11-10(14-15-16)2-1-7-13-11/h1-7H
Standard InChI Key: PFRABAPPLISBDV-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium 166 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: 214.20 | Molecular Weight (Monoisotopic): 214.0655 | AlogP: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -2.49 |
References
| 1. Clark RL, Pessolano AA, Shen TY, Jacobus DP, Jones H, Lotti VJ, Flataker LM.. (1978) Synthesis and analgesic activity of 1,3-dihydro-3-(substituted phenyl)imidazo[4,5-b]pyridin-2-ones and 3-(substituted phenyl)-1,2,3-triazolo[4,5-b]pyridines., 21 (9): [PMID:309950] [10.1021/jm00207a023] |
| 2. Marepu N, Yeturu S, Pal M.. (2018) 1,2,3-Triazole fused with pyridine/pyrimidine as new template for antimicrobial agents: Regioselective synthesis and identification of potent N-heteroarenes., 28 (20): [PMID:30243590] [10.1016/j.bmcl.2018.09.021] |
Source
Source(1):