ID: ALA5197937
Chembl Id: CHEMBL5197937
PubChem CID: 168288999
Max Phase: Preclinical
Molecular Formula: C14H21N3OS
Molecular Weight: 279.41
Associated Items:
Canonical SMILES: Nc1ccc(N2CCOCC2)cc1N1CCSCC1
Standard InChI: InChI=1S/C14H21N3OS/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2
Standard InChI Key: GGDGKKHMKQQQBC-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: 279.41 | Molecular Weight (Monoisotopic): 279.1405 | AlogP: 1.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.46 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.59 |
| 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):
