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ID: ALA2282237
Max Phase: Preclinical
Molecular Formula: C15H21N3O2S
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CSC(c2ccccc2O)N1CCN1CCNCC1
Standard InChI: InChI=1S/C15H21N3O2S/c19-13-4-2-1-3-12(13)15-18(14(20)11-21-15)10-9-17-7-5-16-6-8-17/h1-4,15-16,19H,5-11H2
Standard InChI Key: YXDOXOLOEKVGOQ-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus fumigatus 16427 Activities
Aspergillus flavus 8875 Activities
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Trichoderma viride 1263 Activities
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Fusarium solani 1274 Activities
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Trichophyton longifusum 101 Activities
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Rhizoctonia solani 2251 Activities
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Microsporum canis 872 Activities
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Alternaria alternata 757 Activities
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Candida albicans 78123 Activities
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Aspergillus awamori 40 Activities
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Aspergillus niger 16508 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Salmonella typhi 4293 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Bacillus cereus 7522 Activities
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Bacillus pumilus 984 Activities
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Staphylococcus hominis 482 Activities
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Staphylococcus aureus 210822 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus epidermidis 22802 Activities
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Bacillus subtilis 32866 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: 307.42 | Molecular Weight (Monoisotopic): 307.1354 | AlogP: 0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.81 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: 9.46 | CX LogP: 0.06 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.77 |
References
| 1. Shingade SG, Bari SB. (2013) Synthesis and antimicrobial screening of 4-thiazolidinone and 2-azetidinone derivatives of piperazine, 22 (2): [10.1007/s00044-012-0063-5] |
Source
Source(1):