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ID: ALA4277131
Max Phase: Preclinical
Molecular Formula: C12H9ClN4O
Molecular Weight: 260.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnc3cnc(Cl)cc32)cc1
Standard InChI: InChI=1S/C12H9ClN4O/c1-18-9-4-2-8(3-5-9)17-11-6-12(13)14-7-10(11)15-16-17/h2-7H,1H3
Standard InChI Key: UQOXTOURJYQVGY-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
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: 260.68 | Molecular Weight (Monoisotopic): 260.0465 | AlogP: 2.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.66 |
References
| 1. 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):