ID: ALA5274493
Chembl Id: CHEMBL5274493
Max Phase: Preclinical
Molecular Formula: C13H15ClN6S
Molecular Weight: 322.83
Associated Items:
Canonical SMILES: Sc1nnc(NNc2ccc(Cl)cc2)n1NC1C=CCC1
Standard InChI: InChI=1S/C13H15ClN6S/c14-9-5-7-10(8-6-9)15-16-12-17-18-13(21)20(12)19-11-3-1-2-4-11/h1,3,5-8,11,15,19H,2,4H2,(H,16,17)(H,18,21)
Standard InChI Key: MEXHWDSRUHLLSQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 322.83 | Molecular Weight (Monoisotopic): 322.0767 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.59 | CX Basic pKa: 1.41 | CX LogP: 3.16 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -1.21 |
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
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