ID: ALA5175999
Chembl Id: CHEMBL5175999
PubChem CID: 168278109
Max Phase: Preclinical
Molecular Formula: C15H23N3O2
Molecular Weight: 277.37
Associated Items:
Canonical SMILES: Nc1ccc(N2CCOCC2)cc1N1CCC[C@H]1CO
Standard InChI: InChI=1S/C15H23N3O2/c16-14-4-3-12(17-6-8-20-9-7-17)10-15(14)18-5-1-2-13(18)11-19/h3-4,10,13,19H,1-2,5-9,11,16H2/t13-/m0/s1
Standard InChI Key: ALYGBBCDXUVZGA-ZDUSSCGKSA-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: | 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: 277.37 | Molecular Weight (Monoisotopic): 277.1790 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.43 | CX LogP: 0.92 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.82 |
| 1. Calugi L, Lenci E, Bianchini F, Contini A, Trabocchi A.. (2022) Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase., 63 [PMID:35430537] [10.1016/j.bmc.2022.116746] |
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