| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298997
Max Phase: Preclinical
Molecular Formula: C17H22N6
Molecular Weight: 310.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCn1c(N)nc2ccc(Nc3ccncc3)cc21
Standard InChI: InChI=1S/C17H22N6/c1-22(2)10-3-11-23-16-12-14(4-5-15(16)21-17(23)18)20-13-6-8-19-9-7-13/h4-9,12H,3,10-11H2,1-2H3,(H2,18,21)(H,19,20)
Standard InChI Key: VUMLWPLFGTYFBB-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: 310.41 | Molecular Weight (Monoisotopic): 310.1906 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.00 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.69 | CX LogP: 1.64 | CX LogD: -1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.55 |
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):