ID: ALA363743
Chembl Id: CHEMBL363743
PubChem CID: 10046856
Max Phase: Preclinical
Molecular Formula: C19H21BrN2O3
Molecular Weight: 405.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
Standard InChI: InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
Standard InChI Key: ZVELNGXIEZFZIB-IRXDYDNUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 405.29 | Molecular Weight (Monoisotopic): 404.0736 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -0.36 |
| 1. McAtee LC, Sutton SW, Rudolph DA, Li X, Aluisio LE, Phuong VK, Dvorak CA, Lovenberg TW, Carruthers NI, Jones TK.. (2004) Novel substituted 4-phenyl-[1,3]dioxanes: potent and selective orexin receptor 2 (OX(2)R) antagonists., 14 (16): [PMID:15261275] [10.1016/j.bmcl.2004.06.032] |
| 2. Boss C, Brisbare-Roch C, Jenck F.. (2009) Biomedical application of orexin/hypocretin receptor ligands in neuroscience., 52 (4): [PMID:19199652] [10.1021/jm801296d] |
| 3. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source(1):
