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ID: ALA2234871
Max Phase: Preclinical
Molecular Formula: C21H21BrN4S
Molecular Weight: 441.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
Standard InChI: InChI=1S/C21H21BrN4S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-23-24-21-26(19)25-20(27-21)17-8-10-18(22)11-9-17/h4-11,13-14H,12H2,1-3H3
Standard InChI Key: SEZPQODOAZTFOL-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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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
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Properties
| Molecular Weight: 441.40 | Molecular Weight (Monoisotopic): 440.0670 | AlogP: 5.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 6.81 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.46 |
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):