| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663574
Max Phase: Preclinical
Molecular Formula: C24H22F3N5O
Molecular Weight: 453.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ccccn1
Standard InChI: InChI=1S/C24H22F3N5O/c1-14-5-4-6-17(21(14)18-7-2-3-10-28-18)22(33)32-16-8-9-20(32)19(11-16)31-23-29-12-15(13-30-23)24(25,26)27/h2-7,10,12-13,16,19-20H,8-9,11H2,1H3,(H,29,30,31)
Standard InChI Key: JRFLKSAMAYDDDH-UHFFFAOYSA-N
Associated Targets(Human)
Orexin receptor 2 5902 Activities
Orexin receptor 1 5435 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: 453.47 | Molecular Weight (Monoisotopic): 453.1776 | AlogP: 4.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.65 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.95 |
References
| 1. (2015) Substituted 7-azabicyles and their use as orexin receptor modulators, |
| 2. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):