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ID: ALA2282233
Max Phase: Preclinical
Molecular Formula: C18H23Cl2N3O4
Molecular Weight: 416.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C(Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O
Standard InChI: InChI=1S/C18H23Cl2N3O4/c1-27-14-10-12(2-3-13(14)24)17-16(20)18(26)23(17)9-6-21-4-7-22(8-5-21)15(25)11-19/h2-3,10,16-17,24H,4-9,11H2,1H3
Standard InChI Key: XJEBBXFFQSWMSP-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: 416.31 | Molecular Weight (Monoisotopic): 415.1066 | AlogP: 1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 5.38 | CX LogP: 0.95 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.40 |
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):