ID: ALA3298061
Chembl Id: CHEMBL3298061
PubChem CID: 90682918
Max Phase: Preclinical
Molecular Formula: C20H20N6
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc(-n2c(N)nc3ccc(Nc4cccnc4)cc32)c1
Standard InChI: InChI=1S/C20H20N6/c1-25(2)16-6-3-7-17(12-16)26-19-11-14(8-9-18(19)24-20(26)21)23-15-5-4-10-22-13-15/h3-13,23H,1-2H3,(H2,21,24)
Standard InChI Key: APEVZQNTFNGOLM-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: 344.42 | Molecular Weight (Monoisotopic): 344.1749 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.76 | CX LogP: 3.33 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.66 |
| 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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