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ID: ALA2282989
Max Phase: Preclinical
Molecular Formula: C11H7F3N4OS
Molecular Weight: 300.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccccc1)c1snnc1C(F)(F)F
Standard InChI: InChI=1S/C11H7F3N4OS/c12-11(13,14)9-8(20-18-16-9)10(19)17-15-6-7-4-2-1-3-5-7/h1-6H,(H,17,19)/b15-6+
Standard InChI Key: NLUZVPCKAJHXDK-GIDUJCDVSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
Aspergillus niger (16508 Activities)
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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: 300.26 | Molecular Weight (Monoisotopic): 300.0293 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -2.34 |
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):