| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298998
Max Phase: Preclinical
Molecular Formula: C20H27N5
Molecular Weight: 337.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCn1c(N)nc2cccc(-c3cccc(N(C)C)c3)c21
Standard InChI: InChI=1S/C20H27N5/c1-23(2)12-7-13-25-19-17(10-6-11-18(19)22-20(25)21)15-8-5-9-16(14-15)24(3)4/h5-6,8-11,14H,7,12-13H2,1-4H3,(H2,21,22)
Standard InChI Key: OHBLIEZSZVSECS-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: 337.47 | Molecular Weight (Monoisotopic): 337.2266 | AlogP: 3.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.32 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 3.17 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.96 |
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):