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ID: ALA2235698
Max Phase: Preclinical
Molecular Formula: C17H11ClN4O4S
Molecular Weight: 402.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H11ClN4O4S/c18-10-3-6-13-12(7-10)15(16(24)19-13)20-21-14(23)8-27-17(21)9-1-4-11(5-2-9)22(25)26/h1-7,17H,8H2,(H,19,20,24)
Standard InChI Key: MQBJRVFDYFWNSN-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: 402.82 | Molecular Weight (Monoisotopic): 402.0190 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.22 |
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):