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ID: ALA1348837
Max Phase: Preclinical
Molecular Formula: C14H12ClNOS
Molecular Weight: 277.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1ccccc1Sc1ccccc1
Standard InChI: InChI=1S/C14H12ClNOS/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
Standard InChI Key: NSQCHYBQXPMOKS-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Bloom syndrome protein 4248 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Meyerozyma guilliermondii 575 Activities
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Cryptococcus neoformans 21258 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus niger 16508 Activities
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Aspergillus nidulans 364 Activities
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Aspergillus terreus 892 Activities
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Exophiala spinifera 38 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 277.78 | Molecular Weight (Monoisotopic): 277.0328 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. Sarmiento GP, Vitale RG, Afeltra J, Moltrasio GY, Moglioni AG.. (2011) Synthesis and antifungal activity of some substituted phenothiazines and related compounds., 46 (1): [PMID:21093111] [10.1016/j.ejmech.2010.10.019] |
Source
Source(2):