ID: ALA3329547
Chembl Id: CHEMBL3329547
PubChem CID: 118712450
Max Phase: Preclinical
Molecular Formula: C9H9N5OS
Molecular Weight: 235.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nn1c(S)nnc1-c1ccncc1
Standard InChI: InChI=1S/C9H9N5OS/c1-6(15)13-14-8(11-12-9(14)16)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,16)(H,13,15)
Standard InChI Key: IZZJRINCEYUABI-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: 235.27 | Molecular Weight (Monoisotopic): 235.0528 | AlogP: 0.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.47 | CX Basic pKa: 3.58 | CX LogP: -0.78 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -1.85 |
| 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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