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ID: ALA3322431
Max Phase: Preclinical
Molecular Formula: C15H16N4O3S
Molecular Weight: 332.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1nnc2sc(COc3ccc(O)cc3)nn2c1=O
Standard InChI: InChI=1S/C15H16N4O3S/c1-15(2,3)12-13(21)19-14(17-16-12)23-11(18-19)8-22-10-6-4-9(20)5-7-10/h4-7,20H,8H2,1-3H3
Standard InChI Key: HLZDBTPFJHZFBH-UHFFFAOYSA-N
Associated Targets(non-human)
Anopheles stephensi 118 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aeromonas hydrophila 292 Activities
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Mus musculus 284745 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: 332.39 | Molecular Weight (Monoisotopic): 332.0943 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.61 |
References
| 1. Castelino PA, Naik P, Dasappa JP, Sujayraj RS, Sharath Chandra K, Chaluvaiah K, Nair R, Sandya Kumari MV, Kalthur G, Adiga SK.. (2014) Synthesis of novel thiadiazolotriazin-4-ones and study of their mosquito-larvicidal and antibacterial properties., 84 [PMID:25019476] [10.1016/j.ejmech.2014.06.072] |
Source
Source(1):