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ID: ALA1383824
Max Phase: Preclinical
Molecular Formula: C12H9N3OS2
Molecular Weight: 275.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C12H9N3OS2/c13-11-15(10(16)7-17-11)12-14-9(6-18-12)8-4-2-1-3-5-8/h1-6,13H,7H2
Standard InChI Key: MGUQDEVACYUXKA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia oryzae 1832 Activities
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Fusarium graminearum 1554 Activities
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Gaeumannomyces graminis 93 Activities
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Pythium aphanidermatum 174 Activities
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Aspergillus niger 16508 Activities
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Pleurotus ostreatus 29 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: 275.36 | Molecular Weight (Monoisotopic): 275.0187 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
| 2. Liu H, Lieberzeit Z, Anthonsen T. (2000) Synthesis and Fungicidal Activity of 2-Imino-3-(4-arylthiazol-2-yl)-thiazolidin-4-ones and Their 5-Arylidene Derivatives, 5 (9): [10.3390/50901055] |
Source
Source(2):