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ID: ALA3355713
Max Phase: Preclinical
Molecular Formula: C20H19ClN4O
Molecular Weight: 366.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1cnc(NCCCc2ccccc2)cn1
Standard InChI: InChI=1S/C20H19ClN4O/c21-16-10-4-5-11-17(16)25-20(26)18-13-24-19(14-23-18)22-12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,13-14H,6,9,12H2,(H,22,24)(H,25,26)
Standard InChI Key: FXPRVALBXPHQRH-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium tuberculosis 203094 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus epidermidis 22802 Activities
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Enterococcus sp. 726 Activities
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Klebsiella pneumoniae 43867 Activities
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Candida albicans 78123 Activities
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Candida tropicalis 8381 Activities
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Pichia kudriavzevii 7448 Activities
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Nakaseomyces glabratus 9108 Activities
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Trichosporon asahii 679 Activities
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Aspergillus fumigatus 16427 Activities
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Lichtheimia corymbifera 940 Activities
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Trichophyton mentagrophytes 4846 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: 366.85 | Molecular Weight (Monoisotopic): 366.1247 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.54 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.62 |
References
| 1. Zitko J, Servusová B, Janoutová A, Paterová P, Mandíková J, Garaj V, Vejsová M, Marek J, Doležal M, Doležal M.. (2015) Synthesis and antimycobacterial evaluation of 5-alkylamino-N-phenylpyrazine-2-carboxamides., 23 (1): [PMID:25438883] [10.1016/j.bmc.2014.11.014] |
Source
Source(1):