| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3655678
Max Phase: Preclinical
Molecular Formula: C21H22FN3O2
Molecular Weight: 367.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cccc2cc[nH]c12
Standard InChI: InChI=1S/C21H22FN3O2/c1-14-5-6-15(13-27-19-8-7-17(22)11-24-19)12-25(14)21(26)18-4-2-3-16-9-10-23-20(16)18/h2-4,7-11,14-15,23H,5-6,12-13H2,1H3/t14-,15-/m1/s1
Standard InChI Key: AZVRNCHGYXJASK-HUUCEWRRSA-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: 367.42 | Molecular Weight (Monoisotopic): 367.1696 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.47 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):