| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3962823
Max Phase: Preclinical
Molecular Formula: C22H22FN5O3
Molecular Weight: 423.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
Standard InChI: InChI=1S/C22H22FN5O3/c1-30-17-4-6-20(28-25-8-9-26-28)18(11-17)22(29)27-16-3-5-19(27)14(10-16)13-31-21-7-2-15(23)12-24-21/h2,4,6-9,11-12,14,16,19H,3,5,10,13H2,1H3
Standard InChI Key: NORCPTXRDGPWOZ-UHFFFAOYSA-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: 423.45 | Molecular Weight (Monoisotopic): 423.1707 | AlogP: 2.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.19 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.17 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):