| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3955752
Max Phase: Preclinical
Molecular Formula: C22H18F2N4O2
Molecular Weight: 408.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccn2cncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
Standard InChI: InChI=1S/C22H18F2N4O2/c23-22(24)9-11-27(21(29)16-5-3-10-28-14-25-12-18(16)28)13-19(22)30-20-8-7-15-4-1-2-6-17(15)26-20/h1-8,10,12,14,19H,9,11,13H2/t19-/m0/s1
Standard InChI Key: HDXOKNFWVWBAOR-IBGZPJMESA-N
Associated Targets(Human)
Orexin receptor 2 5902 Activities
Orexin receptor 1 5435 Activities
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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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Orexin receptor 2 79 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 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: 408.41 | Molecular Weight (Monoisotopic): 408.1398 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.87 | CX LogP: 2.96 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.15 |
References
| 1. Stump CA, Cooke AJ, Bruno J, Cabalu TD, Gotter AL, Harell CM, Kuduk SD, McDonald TP, O'Brien J, Renger JJ, Williams PD, Winrow CJ, Coleman PJ.. (2016) Discovery of highly potent and selective orexin 1 receptor antagonists (1-SORAs) suitable for in vivo interrogation of orexin 1 receptor pharmacology., 26 (23): [PMID:27818110] [10.1016/j.bmcl.2016.10.019] |
Source
Source(1):