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ID: ALA2337211
Max Phase: Preclinical
Molecular Formula: C18H13N3O3S
Molecular Weight: 351.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H13N3O3S/c1-12-17(25-18(20-12)14-6-4-10-19-11-14)16(22)9-8-13-5-2-3-7-15(13)21(23)24/h2-11H,1H3/b9-8+
Standard InChI Key: DEHKVVINWPRXCK-CMDGGOBGSA-N
Associated Targets(non-human)
Talaromyces marneffei 1157 Activities
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: 351.39 | Molecular Weight (Monoisotopic): 351.0678 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: -1.78 |
References
| 1. 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(1):