| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3639624
Max Phase: Preclinical
Molecular Formula: C20H22F3N5O2
Molecular Weight: 421.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
Standard InChI: InChI=1S/C20H22F3N5O2/c1-3-30-15-7-4-11(2)26-18(15)19(29)28-12-5-6-14(28)13(8-12)27-17-10-24-16(9-25-17)20(21,22)23/h4,7,9-10,12-14H,3,5-6,8H2,1-2H3,(H,25,27)
Standard InChI Key: UJWKOTVZMODKQD-UHFFFAOYSA-N
Associated Targets(Human)
Orexin receptor 2 5902 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.42 | Molecular Weight (Monoisotopic): 421.1726 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.80 | Np Likeness Score: -0.96 |
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):