| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3655671
Max Phase: Preclinical
Molecular Formula: C21H22FN5O2
Molecular Weight: 395.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
Standard InChI: InChI=1S/C21H22FN5O2/c1-15-6-7-16(14-29-20-9-8-17(22)12-23-20)13-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1
Standard InChI Key: GRALYLLGLCRICT-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: 395.44 | Molecular Weight (Monoisotopic): 395.1758 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.19 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.71 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):