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ID: ALA2234870
Max Phase: Preclinical
Molecular Formula: C18H24N4S
Molecular Weight: 328.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nn2c(C(C)c3ccc(CC(C)C)cc3)nnc2s1
Standard InChI: InChI=1S/C18H24N4S/c1-5-6-16-21-22-17(19-20-18(22)23-16)13(4)15-9-7-14(8-10-15)11-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3
Standard InChI Key: RSXOZEHOPYLQTN-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus 103 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Rattus norvegicus 775804 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: 328.49 | Molecular Weight (Monoisotopic): 328.1722 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.01 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.49 |
References
| 1. Sujith KV, Kalluraya B, Adhikari A, Vijayanarayana K. (2012) Microwave-mediated synthesis of triazolothiadiazoles as anti-inflammatory, analgesic, and anti-oxidant agents, 21 (5): [10.1007/s00044-011-9569-5] |
Source
Source(1):