| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298995
Max Phase: Preclinical
Molecular Formula: C25H26N4O2
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccccc1
Standard InChI: InChI=1S/C25H26N4O2/c1-28(2)16-9-17-31-21-14-15-23-22(18-21)26-25(29(23)20-12-7-4-8-13-20)27-24(30)19-10-5-3-6-11-19/h3-8,10-15,18H,9,16-17H2,1-2H3,(H,26,27,30)
Standard InChI Key: KCTGSBHKBVMDMB-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: 414.51 | Molecular Weight (Monoisotopic): 414.2056 | AlogP: 4.61 | #Rotatable Bonds: 8 |
| 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: | CX Basic pKa: 9.26 | CX LogP: 4.84 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.28 |
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):