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ID: ALA2282993
Max Phase: Preclinical
Molecular Formula: C11H6F3N5O3S
Molecular Weight: 345.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1snnc1C(F)(F)F
Standard InChI: InChI=1S/C11H6F3N5O3S/c12-11(13,14)9-8(23-18-16-9)10(20)17-15-5-6-1-3-7(4-2-6)19(21)22/h1-5H,(H,17,20)/b15-5+
Standard InChI Key: JQWIOTDLKLSVDM-PJQLUOCWSA-N
Associated Targets(non-human)
Aspergillus niger (16508 Activities)
Saccharomyces cerevisiae (19171 Activities)
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Diutina rugosa (288 Activities)
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Candida albicans (78123 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Escherichia coli (133304 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Staphylococcus aureus (210822 Activities)
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Bacillus subtilis (32866 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: 345.26 | Molecular Weight (Monoisotopic): 345.0143 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -2.47 |
References
| 1. Sambasiva Rao P, Kurumurthy C, Veeraswamy B, Santhosh kumar G, Narsaiah B, Pranay Kumar K, Murthy USN, Karnewar S, Kotamraju S. (2013) Synthesis, antimicrobial and cytotoxic activities of novel 4-trifluoromethyl-(1,2,3)-thiadiazolo-5-carboxylic acid hydrazide Schiffs bases, 22 (4): [10.1007/s00044-012-0168-x] |
Source
Source(1):