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ID: ALA2235692
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O3S
Molecular Weight: 387.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1
Standard InChI: InChI=1S/C18H14ClN3O3S/c1-25-12-4-2-3-10(7-12)18-22(15(23)9-26-18)21-16-13-8-11(19)5-6-14(13)20-17(16)24/h2-8,18H,9H2,1H3,(H,20,21,24)
Standard InChI Key: QUIFQDFUUUWBMT-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 spizizenii 1898 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: 387.85 | Molecular Weight (Monoisotopic): 387.0444 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -0.99 |
References
| 1. Shingade SG, Bari SB, Waghmare UB. (2012) Synthesis and antimicrobial activity of 5-chloroindoline-2,3-dione derivatives, 21 (7): [10.1007/s00044-011-9644-y] |
Source
Source(1):