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ID: ALA1366478
Max Phase: Preclinical
Molecular Formula: C16H13N3OS
Molecular Weight: 295.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1
Standard InChI: InChI=1S/C16H13N3OS/c1-11(20)18-14-6-4-12(5-7-14)15-10-21-16(19-15)13-3-2-8-17-9-13/h2-10H,1H3,(H,18,20)
Standard InChI Key: IVRQJGYCUAAJOD-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 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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HepG2 196354 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
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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Talaromyces marneffei 1157 Activities
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Geotrichum candidum 421 Activities
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Candida albicans 78123 Activities
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Aspergillus clavatus 1299 Activities
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Aspergillus fumigatus 16427 Activities
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Pseudomonas aeruginosa 123386 Activities
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Shigella flexneri 1836 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Neisseria gonorrhoeae 1461 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus subtilis 32866 Activities
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Streptococcus pyogenes 16140 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 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: 295.37 | Molecular Weight (Monoisotopic): 295.0779 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
| 2. Bondock S, Naser T, Ammar YA.. (2013) Synthesis of some new 2-(3-pyridyl)-4,5-disubstituted thiazoles as potent antimicrobial agents., 62 [PMID:23357308] [10.1016/j.ejmech.2012.12.050] |
Source
Source(2):