ID: ALA3329550
Chembl Id: CHEMBL3329550
Cas Number: 135586-33-3
PubChem CID: 1950713
Max Phase: Preclinical
Molecular Formula: C9H7N5S
Molecular Weight: 217.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(-c3ccncc3)nnc2s1
Standard InChI: InChI=1S/C9H7N5S/c1-6-13-14-8(11-12-9(14)15-6)7-2-4-10-5-3-7/h2-5H,1H3
Standard InChI Key: DHZVOFWMIATXQZ-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: 217.26 | Molecular Weight (Monoisotopic): 217.0422 | AlogP: 1.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.28 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: -2.67 |
| 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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