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ID: ALA2397455
Max Phase: Preclinical
Molecular Formula: C12H9ClN4O3
Molecular Weight: 292.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1
Standard InChI: InChI=1S/C12H9ClN4O3/c13-11-7-14-10(6-15-11)12(18)16-5-8-2-1-3-9(4-8)17(19)20/h1-4,6-7H,5H2,(H,16,18)
Standard InChI Key: KCGYDWWWBBITLF-UHFFFAOYSA-N
Associated Targets(non-human)
Trichophyton mentagrophytes 4846 Activities
Lichtheimia corymbifera 940 Activities
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Aspergillus fumigatus 16427 Activities
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Trichosporon asahii 679 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Candida tropicalis 8381 Activities
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Candida albicans 78123 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterococcus 1748 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium tuberculosis 203094 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
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Properties
| Molecular Weight: 292.68 | Molecular Weight (Monoisotopic): 292.0363 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -2.06 |
References
| 1. Servusová B, Vobicková J, Paterová P, Kubíček V, Kuneš J, Doležal M, Doležal M, Zitko J.. (2013) Synthesis and antimycobacterial evaluation of N-substituted 5-chloropyrazine-2-carboxamides., 23 (12): [PMID:23659859] [10.1016/j.bmcl.2013.04.021] |
Source
Source(1):