ID: ALA3322425
Chembl Id: CHEMBL3322425
PubChem CID: 118710123
Max Phase: Preclinical
Molecular Formula: C15H15IN4O2S
Molecular Weight: 442.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1nnc2sc(COc3ccc(I)cc3)nn2c1=O
Standard InChI: InChI=1S/C15H15IN4O2S/c1-15(2,3)12-13(21)20-14(18-17-12)23-11(19-20)8-22-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3
Standard InChI Key: OVPXMXJPKCZCHA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 442.28 | Molecular Weight (Monoisotopic): 441.9960 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -2.22 |
| 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] |
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