ID: ALA5281722
Chembl Id: CHEMBL5281722
Max Phase: Preclinical
Molecular Formula: C13H19N7S
Molecular Weight: 305.41
Associated Items:
Canonical SMILES: Cc1nnc2n(NC(=S)NC3CCCCC3)c(C)nnc1-2
Standard InChI: InChI=1S/C13H19N7S/c1-8-11-12(18-15-8)20(9(2)16-17-11)19-13(21)14-10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H2,14,19,21)
Standard InChI Key: VGAUYSCZKJAROK-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: 305.41 | Molecular Weight (Monoisotopic): 305.1423 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 0.28 | CX LogP: 0.02 | CX LogD: 0.02 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.68 |
| 1. Alizadeh SR, Ebrahimzadeh MA.. (2021) Pyrazolotriazines: Biological activities, synthetic strategies and recent developments., 223 [PMID:34147747] [10.1016/j.ejmech.2021.113537] |
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