ID: ALA3298999
Chembl Id: CHEMBL3298999
PubChem CID: 90683369
Max Phase: Preclinical
Molecular Formula: C17H19N3O2
Molecular Weight: 297.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOc1ccc2c(c1)nc(O)n2-c1ccccc1
Standard InChI: InChI=1S/C17H19N3O2/c1-19(2)10-11-22-14-8-9-16-15(12-14)18-17(21)20(16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,18,21)
Standard InChI Key: ZWYRNOXVSAXFSK-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: 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: 297.36 | Molecular Weight (Monoisotopic): 297.1477 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.52 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.01 | CX Basic pKa: 8.72 | CX LogP: 3.38 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.34 |
| 1. Ding K, Wang A, Boerneke MA, Dibrov SM, Hermann T.. (2014) Aryl-substituted aminobenzimidazoles targeting the hepatitis C virus internal ribosome entry site., 24 (14): [PMID:24856063] [10.1016/j.bmcl.2014.05.009] |
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