ID: ALA3298994
Chembl Id: CHEMBL3298994
PubChem CID: 90683364
Max Phase: Preclinical
Molecular Formula: C24H24N4O2
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOc1ccc2c(c1)nc(NC(=O)c1ccccc1)n2-c1ccccc1
Standard InChI: InChI=1S/C24H24N4O2/c1-27(2)15-16-30-20-13-14-22-21(17-20)25-24(28(22)19-11-7-4-8-12-19)26-23(29)18-9-5-3-6-10-18/h3-14,17H,15-16H2,1-2H3,(H,25,26,29)
Standard InChI Key: JRADTWPUSOHVIS-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: 400.48 | Molecular Weight (Monoisotopic): 400.1899 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.39 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.72 | CX LogP: 4.78 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.33 |
| 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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