ID: ALA3360192
Chembl Id: CHEMBL3360192
PubChem CID: 118724114
Max Phase: Preclinical
Molecular Formula: C26H30N6O2
Molecular Weight: 458.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1ccc2nc(NC(=O)c3ccccc3)n(-c3ccc(N(C)N)cc3)c2c1
Standard InChI: InChI=1S/C26H30N6O2/c1-30(2)16-7-17-34-22-14-15-23-24(18-22)32(21-12-10-20(11-13-21)31(3)27)26(28-23)29-25(33)19-8-5-4-6-9-19/h4-6,8-15,18H,7,16-17,27H2,1-3H3,(H,28,29,33)
Standard InChI Key: VRXCQACRTBOEEM-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: 458.57 | Molecular Weight (Monoisotopic): 458.2430 | AlogP: 3.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.65 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 4.28 | CX LogD: 2.42 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.17 |
| 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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