ID: ALA3329548
Chembl Id: CHEMBL3329548
PubChem CID: 118712451
Max Phase: Preclinical
Molecular Formula: C14H10N6O3S
Molecular Weight: 342.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nn1c(S)nnc1-c1ccncc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H10N6O3S/c21-13(10-1-3-11(4-2-10)20(22)23)18-19-12(16-17-14(19)24)9-5-7-15-8-6-9/h1-8H,(H,17,24)(H,18,21)
Standard InChI Key: FYGGJDKHCWTXBQ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 342.34 | Molecular Weight (Monoisotopic): 342.0535 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.10 | CX Basic pKa: 3.58 | CX LogP: 1.01 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -2.02 |
| 1. Kamel MM, Megally Abdo NY.. (2014) Synthesis of novel 1,2,4-triazoles, triazolothiadiazines and triazolothiadiazoles as potential anticancer agents., 86 [PMID:25147148] [10.1016/j.ejmech.2014.08.047] |
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