ID: ALA3329556
Chembl Id: CHEMBL3329556
PubChem CID: 118712457
Max Phase: Preclinical
Molecular Formula: C15H12N6OS
Molecular Weight: 324.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Nc2nn3c(-c4ccncc4)nnc3s2)cc1
Standard InChI: InChI=1S/C15H12N6OS/c1-22-12-4-2-11(3-5-12)17-14-20-21-13(18-19-15(21)23-14)10-6-8-16-9-7-10/h2-9H,1H3,(H,17,20)
Standard InChI Key: FNYJHCAOTZTWKW-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 |
|---|
| Molecular Weight: 324.37 | Molecular Weight (Monoisotopic): 324.0793 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.34 | CX Basic pKa: 3.27 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -2.26 |
| 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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