| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209514
Max Phase: Preclinical
Molecular Formula: C35H33N3O6S
Molecular Weight: 623.73
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)N(C)c1cccc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc12
Standard InChI: InChI=1S/C35H33N3O6S/c1-37(2)34(39)26-12-8-11-24(20-26)25-17-19-32(44-5)33(21-25)45(41,42)36-27-18-16-23-10-9-14-30(29(23)22-27)38(3)35(40)28-13-6-7-15-31(28)43-4/h6-22,36H,1-5H3
Standard InChI Key: UJZZBLDXPCFFFR-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 |
|---|
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: -1.46 |
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):