| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663569
Max Phase: Preclinical
Molecular Formula: C19H17F3N8O
Molecular Weight: 430.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ncccc1-n1nccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
Standard InChI: InChI=1S/C19H17F3N8O/c20-19(21,22)15-9-25-16(10-24-15)28-12-8-11-3-4-13(12)29(11)18(31)17-14(2-1-5-23-17)30-26-6-7-27-30/h1-2,5-7,9-13H,3-4,8H2,(H,25,28)
Standard InChI Key: SPSIEMABRAKHND-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 430.39 | Molecular Weight (Monoisotopic): 430.1477 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.77 | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -1.00 |
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):