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ID: ALA2397462
Max Phase: Preclinical
Molecular Formula: C13H9ClF3N3O
Molecular Weight: 315.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)c1cnc(Cl)cn1
Standard InChI: InChI=1S/C13H9ClF3N3O/c14-11-7-18-10(6-19-11)12(21)20-5-8-3-1-2-4-9(8)13(15,16)17/h1-4,6-7H,5H2,(H,20,21)
Standard InChI Key: DKJOWMGJADPUFZ-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: 315.68 | Molecular Weight (Monoisotopic): 315.0386 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.95 | Np Likeness Score: -1.82 |
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):