ID: ALA3299000
Chembl Id: CHEMBL3299000
PubChem CID: 90683370
Max Phase: Preclinical
Molecular Formula: C18H21N3O2
Molecular Weight: 311.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1ccc2c(c1)nc(O)n2-c1ccccc1
Standard InChI: InChI=1S/C18H21N3O2/c1-20(2)11-6-12-23-15-9-10-17-16(13-15)19-18(22)21(17)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,19,22)
Standard InChI Key: HAPMXDNQVNREAF-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: 311.39 | Molecular Weight (Monoisotopic): 311.1634 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.52 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.03 | CX Basic pKa: 9.23 | CX LogP: 3.44 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -1.26 |
| 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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