ID: ALA5208689
Chembl Id: CHEMBL5208689
PubChem CID: 168297073
Max Phase: Preclinical
Molecular Formula: C22H33N3O4
Molecular Weight: 403.52
Associated Items:
Canonical SMILES: CCOC(=O)C1CCN(c2ccc(N)c(N3CCC(C(=O)OCC)CC3)c2)CC1
Standard InChI: InChI=1S/C22H33N3O4/c1-3-28-21(26)16-7-11-24(12-8-16)18-5-6-19(23)20(15-18)25-13-9-17(10-14-25)22(27)29-4-2/h5-6,15-17H,3-4,7-14,23H2,1-2H3
Standard InChI Key: KHJCAZMZODTZKD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 403.52 | Molecular Weight (Monoisotopic): 403.2471 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.32 | CX LogP: 2.51 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.75 |
| 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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