| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3977337
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ncc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2
Standard InChI: InChI=1S/C24H25N3O3/c1-2-29-23-22(19-8-4-3-7-16(19)14-26-23)24(28)27-18-10-11-20(27)17(13-18)15-30-21-9-5-6-12-25-21/h3-9,12,14,17-18,20H,2,10-11,13,15H2,1H3/t17-,18+,20-/m0/s1
Standard InChI Key: DQXRZOLGSQYVPN-NSHGMRRFSA-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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Associated Targets(non-human)
Orexin receptor 1 669 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: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 403.48 | Molecular Weight (Monoisotopic): 403.1896 | AlogP: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.55 | 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: 2.96 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.88 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):