| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663576
Max Phase: Preclinical
Molecular Formula: C22H21F3N6O
Molecular Weight: 442.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1
Standard InChI: InChI=1S/C22H21F3N6O/c1-13-3-2-4-16(20(13)31-27-9-10-28-31)21(32)30-15-6-7-18(30)17(11-15)29-19-8-5-14(12-26-19)22(23,24)25/h2-5,8-10,12,15,17-18H,6-7,11H2,1H3,(H,26,29)
Standard InChI Key: IFGKMPOQNDWNDO-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.45 | Molecular Weight (Monoisotopic): 442.1729 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.94 | 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: 5.41 | CX LogP: 2.94 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -1.24 |
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):