ID: ALA4472769
Chembl Id: CHEMBL4472769
PubChem CID: 155536058
Max Phase: Preclinical
Molecular Formula: C16H20N2O
Molecular Weight: 256.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ccc2cc(OCC3CCCCC3)ccc2n1
Standard InChI: InChI=1S/C16H20N2O/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H2,17,18)
Standard InChI Key: HJWPHNKZCAJHIA-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: 256.35 | Molecular Weight (Monoisotopic): 256.1576 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.25 | CX LogP: 3.85 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -0.43 |
| 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] |
Source(1):
