| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3902222
Max Phase: Preclinical
Molecular Formula: C20H18F3N7O
Molecular Weight: 429.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@@H]1[C@@H](Nc1cnc(C(F)(F)F)cn1)C2
Standard InChI: InChI=1S/C20H18F3N7O/c21-20(22,23)17-10-25-18(11-24-17)28-14-9-12-5-6-16(14)29(12)19(31)13-3-1-2-4-15(13)30-26-7-8-27-30/h1-4,7-8,10-12,14,16H,5-6,9H2,(H,25,28)/t12-,14-,16+/m0/s1
Standard InChI Key: OFWIILUUJMRMOZ-DUVNUKRYSA-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: 429.41 | Molecular Weight (Monoisotopic): 429.1525 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.80 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.01 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):