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ID: ALA4281657
Max Phase: Preclinical
Molecular Formula: C12H9ClN4
Molecular Weight: 244.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cc2c(cn1)nnn2Cc1ccccc1
Standard InChI: InChI=1S/C12H9ClN4/c13-12-6-11-10(7-14-12)15-16-17(11)8-9-4-2-1-3-5-9/h1-7H,8H2
Standard InChI Key: SFGQYMOJXFUTIV-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: 244.69 | Molecular Weight (Monoisotopic): 244.0516 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| 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: 0.15 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -1.96 |
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):