| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3655677
Max Phase: Preclinical
Molecular Formula: C21H25FN2O3
Molecular Weight: 372.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H](COc2ccc(F)cn2)CC[C@H]1C
Standard InChI: InChI=1S/C21H25FN2O3/c1-3-26-19-7-5-4-6-18(19)21(25)24-13-16(9-8-15(24)2)14-27-20-11-10-17(22)12-23-20/h4-7,10-12,15-16H,3,8-9,13-14H2,1-2H3/t15-,16-/m1/s1
Standard InChI Key: QGSQYXJYCQQUOQ-HZPDHXFCSA-N
Associated Targets(non-human)
Orexin receptor 2 79 Activities
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: 372.44 | Molecular Weight (Monoisotopic): 372.1849 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.79 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):