ID: ALA5197890
Chembl Id: CHEMBL5197890
PubChem CID: 168289319
Max Phase: Preclinical
Molecular Formula: C17H16N4O
Molecular Weight: 292.34
Associated Items:
Canonical SMILES: Nc1ncc(Cc2ccc(Oc3ccccc3)cc2)c(N)n1
Standard InChI: InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)10-12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,11H,10H2,(H4,18,19,20,21)
Standard InChI Key: CFOMNHYLVNNAPI-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: 292.34 | Molecular Weight (Monoisotopic): 292.1324 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.26 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.39 |
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
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