| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209224
Max Phase: Preclinical
Molecular Formula: C28H30N2O4
Molecular Weight: 458.56
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(CC2CC2)C[C@]431
Standard InChI: InChI=1S/C28H30N2O4/c1-29(24(31)10-5-18-11-12-33-15-18)21-8-7-20-22-13-19-6-9-23(32-2)26-25(19)28(20,27(21)34-26)16-30(22)14-17-3-4-17/h5-7,9-12,15,17,21-22,27H,3-4,8,13-14,16H2,1-2H3/b10-5+/t21-,22-,27+,28+/m1/s1
Standard InChI Key: PDXOZULEWIESPU-NGMZZYHASA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 458.56 | Molecular Weight (Monoisotopic): 458.2206 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 3.15 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: 1.00 |
References
| 1. Katoh K, Yamamoto N, Ishikawa Y, Irukayama-Tomobe Y, Tanimura R, Saitoh T, Nagumo Y, Kutsumura N, Yanagisawa M, Nagase H.. (2022) Effect of removal of the 14-hydroxy group on the affinity of the 4,5-epoxymorphinan derivatives for orexin and opioid receptors., 59 [PMID:35007722] [10.1016/j.bmcl.2022.128527] |
Source
Source(1):