ID: ALA3298059
Chembl Id: CHEMBL3298059
PubChem CID: 90682916
Max Phase: Preclinical
Molecular Formula: C20H27N5O
Molecular Weight: 353.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1ccc2c(c1)nc(N)n2-c1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C20H27N5O/c1-23(2)12-5-13-26-17-10-11-19-18(14-17)22-20(21)25(19)16-8-6-15(7-9-16)24(3)4/h6-11,14H,5,12-13H2,1-4H3,(H2,21,22)
Standard InChI Key: PISUSGBVXHEPKA-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: 353.47 | Molecular Weight (Monoisotopic): 353.2216 | AlogP: 3.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.55 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.27 | CX LogP: 3.03 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.31 |
| 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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