ID: ALA4581154
Chembl Id: CHEMBL4581154
PubChem CID: 60632054
Max Phase: Preclinical
Molecular Formula: C13H16N2O2
Molecular Weight: 232.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OCCOCCNc1ccc2ccccc2n1
Standard InChI: InChI=1S/C13H16N2O2/c16-8-10-17-9-7-14-13-6-5-11-3-1-2-4-12(11)15-13/h1-6,16H,7-10H2,(H,14,15)
Standard InChI Key: QLGREADVCXMVMX-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: Unknown | 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: 232.28 | Molecular Weight (Monoisotopic): 232.1212 | AlogP: 1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.95 | CX LogP: 1.46 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.09 |
| 1. Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A.. (2020) Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery., 63 (3): [PMID:31922756] [10.1021/acs.jmedchem.9b01492] |
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