| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3322430
Max Phase: Preclinical
Molecular Formula: C16H18N4O3S
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCc1nn2c(=O)c(C(C)(C)C)nnc2s1
Standard InChI: InChI=1S/C16H18N4O3S/c1-16(2,3)13-14(21)20-15(18-17-13)24-12(19-20)9-23-11-8-6-5-7-10(11)22-4/h5-8H,9H2,1-4H3
Standard InChI Key: DYVOEAAKRZEMSL-UHFFFAOYSA-N
Associated Targets(non-human)
Anopheles stephensi 118 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aeromonas hydrophila 292 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 346.41 | Molecular Weight (Monoisotopic): 346.1100 | AlogP: 2.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.75 |
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):