| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298063
Max Phase: Preclinical
Molecular Formula: C19H22N4O2
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc2cc(OCCN(C)C)ccc2n1-c1ccccc1
Standard InChI: InChI=1S/C19H22N4O2/c1-14(24)20-19-21-17-13-16(25-12-11-22(2)3)9-10-18(17)23(19)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,20,21,24)
Standard InChI Key: YTOLRAZBKYYVJJ-UHFFFAOYSA-N
Associated Targets(non-human)
Internal ribosome entry site (IRES) (199 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.41 | Molecular Weight (Monoisotopic): 338.1743 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.39 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 9.00 | CX LogP: 2.30 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.36 |
References
| 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] |
Source
Source(1):