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ID: ALA2235689
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O2S
Molecular Weight: 357.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccccc1
Standard InChI: InChI=1S/C17H12ClN3O2S/c18-11-6-7-13-12(8-11)15(16(23)19-13)20-21-14(22)9-24-17(21)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,19,20,23)
Standard InChI Key: KBAYSSLJHAJLMC-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 357.82 | Molecular Weight (Monoisotopic): 357.0339 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.97 |
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):