| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3914039
Max Phase: Preclinical
Molecular Formula: C21H22N6O2
Molecular Weight: 390.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@@H]2[C@H](COc2ccccn2)C3)n1
Standard InChI: InChI=1S/C21H22N6O2/c1-14-5-7-18(27-23-10-11-24-27)20(25-14)21(28)26-16-6-8-17(26)15(12-16)13-29-19-4-2-3-9-22-19/h2-5,7,9-11,15-17H,6,8,12-13H2,1H3/t15-,16-,17+/m0/s1
Standard InChI Key: SPNVMISESJDLQJ-YESZJQIVSA-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 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 |
|---|
Properties
| Molecular Weight: 390.45 | Molecular Weight (Monoisotopic): 390.1804 | AlogP: 2.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.03 | 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: 3.01 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.09 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):