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ID: ALA2261824
Max Phase: Preclinical
Molecular Formula: C22H39ClN2
Molecular Weight: 330.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CNCCNC12CC3CC(CC(C3)C1)C2.Cl
Standard InChI: InChI=1S/C22H38N2.ClH/c1-17(2)5-4-6-18(3)7-8-23-9-10-24-22-14-19-11-20(15-22)13-21(12-19)16-22;/h5,7,19-21,23-24H,4,6,8-16H2,1-3H3;1H/b18-7+;
Standard InChI Key: YTHYHDUXZQCGQB-CWSPIBBISA-N
Associated Targets(non-human)
Elizabethkingia meningoseptica 23 Activities
Klebsiella pneumoniae 43867 Activities
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Klebsiella oxytoca 929 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus xylosus 41 Activities
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Prescottella equi 132 Activities
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Bacillus subtilis 32866 Activities
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Aspergillus flavus 8875 Activities
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Penicillium sp. 198 Activities
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Rhizomucor 96 Activities
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Scopulariopsis 18 Activities
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Sporothrix schenckii 1580 Activities
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Fusarium sp. 88 Activities
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Aspergillus fumigatus 16427 Activities
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Candida parapsilosis 8521 Activities
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Pichia kudriavzevii 7448 Activities
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Candida albicans 78123 Activities
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Trichosporon asahii 679 Activities
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Candida tropicalis 8381 Activities
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Cyberlindnera jadinii 900 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: 330.56 | Molecular Weight (Monoisotopic): 330.3035 | AlogP: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 4.56 | CX LogD: 1.85 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 0.80 |
References
| 1. Onajole OK, Belewa XV, Coovadia Y, Govender T, Kruger HG, Maguire GEM, Naidu D, Somai B, Singh N, Govender P. (2011) SQ109 analogues as potential antimicrobial candidates, 20 (8): [10.1007/s00044-010-9490-3] |
Source
Source(1):