ID: ALA5194542
Chembl Id: CHEMBL5194542
PubChem CID: 168285826
Max Phase: Preclinical
Molecular Formula: C17H25N3O3
Molecular Weight: 319.41
Associated Items:
Canonical SMILES: Nc1ccc(N2CCOCC2)cc1N1CCC2(CC1)OCCO2
Standard InChI: InChI=1S/C17H25N3O3/c18-15-2-1-14(19-7-9-21-10-8-19)13-16(15)20-5-3-17(4-6-20)22-11-12-23-17/h1-2,13H,3-12,18H2
Standard InChI Key: PDDVDADVCXVVNW-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: | 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: 319.41 | Molecular Weight (Monoisotopic): 319.1896 | AlogP: 1.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.43 | CX LogP: 1.81 | CX LogD: 1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.10 |
| 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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