ID: ALA3309922
Chembl Id: CHEMBL3309922
PubChem CID: 118706193
Max Phase: Preclinical
Molecular Formula: C17H29N5O
Molecular Weight: 319.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCNc1nc2cccc(N(C)CCN(C)C)c2o1
Standard InChI: InChI=1S/C17H29N5O/c1-20(2)11-7-10-18-17-19-14-8-6-9-15(16(14)23-17)22(5)13-12-21(3)4/h6,8-9H,7,10-13H2,1-5H3,(H,18,19)
Standard InChI Key: RBEKJQYQCUFGRL-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: 319.45 | Molecular Weight (Monoisotopic): 319.2372 | AlogP: 2.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 47.78 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.49 | CX LogP: 1.68 | CX LogD: -1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.16 |
| 1. Rynearson KD, Charrette B, Gabriel C, Moreno J, Boerneke MA, Dibrov SM, Hermann T.. (2014) 2-Aminobenzoxazole ligands of the hepatitis C virus internal ribosome entry site., 24 (15): [PMID:24930829] [10.1016/j.bmcl.2014.05.088] |
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