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ID: ALA3355718
Max Phase: Preclinical
Molecular Formula: C15H17ClN4O2
Molecular Weight: 320.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1cnc(NCCCCO)cn1
Standard InChI: InChI=1S/C15H17ClN4O2/c16-11-5-1-2-6-12(11)20-15(22)13-9-19-14(10-18-13)17-7-3-4-8-21/h1-2,5-6,9-10,21H,3-4,7-8H2,(H,17,19)(H,20,22)
Standard InChI Key: ISLQFQKMHXYQCO-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: 320.78 | Molecular Weight (Monoisotopic): 320.1040 | AlogP: 2.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 1.54 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.61 |
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):