| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642148
Max Phase: Preclinical
Molecular Formula: C23H20FN5O2
Molecular Weight: 417.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
Standard InChI: InChI=1S/C23H20FN5O2/c1-15-3-5-18(31-21-11-16(13-25)7-10-26-21)14-29(15)23(30)20-12-17(24)4-6-19(20)22-27-8-2-9-28-22/h2,4,6-12,15,18H,3,5,14H2,1H3/t15-,18-/m1/s1
Standard InChI Key: KJTXWAGVJWMGLM-CRAIPNDOSA-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 2 79 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Orexin receptor 1 669 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 417.44 | Molecular Weight (Monoisotopic): 417.1601 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.00 | 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: 1.14 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.55 |
References
| 1. (2013) 2-PYRIDYLOXY-4-NITRILE OREXIN RECEPTOR ANTAGONISTS, |
Source
Source(1):