| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3642135
Max Phase: Preclinical
Molecular Formula: C21H19FN6O2
Molecular Weight: 406.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-n1nccn1
Standard InChI: InChI=1S/C21H19FN6O2/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
Standard InChI Key: TZVZAOSVMDBVLR-GDBMZVCRSA-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 |
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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 |
|---|
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: 406.42 | Molecular Weight (Monoisotopic): 406.1554 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.93 | 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: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.58 |
References
| 1. (2013) 2-PYRIDYLOXY-4-NITRILE OREXIN RECEPTOR ANTAGONISTS, |
Source
Source(1):