ID: ALA5194228
Chembl Id: CHEMBL5194228
Cas Number: 105315-95-5
PubChem CID: 18549575
Max Phase: Preclinical
Molecular Formula: C10H13ClN2O
Molecular Weight: 212.68
Associated Items:
Canonical SMILES: Nc1ccc(N2CCOCC2)cc1Cl
Standard InChI: InChI=1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
Standard InChI Key: GEJFFFJUVXSVCT-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: 212.68 | Molecular Weight (Monoisotopic): 212.0716 | AlogP: 1.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.29 | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -1.81 |
| 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] |
Source(1):
