| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208933
Max Phase: Preclinical
Molecular Formula: C35H33N3O6S
Molecular Weight: 623.73
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)cc1
Standard InChI: InChI=1S/C35H33N3O6S/c1-37(2)34(39)27-10-6-9-25(20-27)26-15-19-32(44-5)33(21-26)45(41,42)36-28-16-12-23-8-7-11-31(30(23)22-28)38(3)35(40)24-13-17-29(43-4)18-14-24/h6-22,36H,1-5H3
Standard InChI Key: UWAXEEBSTWFJEU-UHFFFAOYSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Orexin receptor 2 5902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 623.73 | Molecular Weight (Monoisotopic): 623.2090 | AlogP: 6.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.97 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 4.58 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: -1.43 |
References
| 1. Hino T, Saitoh T, Nagumo Y, Yamamoto N, Kutsumura N, Irukayama-Tomobe Y, Ishikawa Y, Tanimura R, Yanagisawa M, Nagase H.. (2022) Design and synthesis of novel orexin 2 receptor agonists based on naphthalene skeleton., 59 [PMID:35007725] [10.1016/j.bmcl.2022.128530] |
Source
Source(1):