| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3931862
Max Phase: Preclinical
Molecular Formula: C24H30N4O2
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CCNCC2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
Standard InChI: InChI=1S/C24H30N4O2/c1-16-5-7-20(17-9-12-25-13-10-17)23(27-16)24(29)28-19-6-8-21(28)18(14-19)15-30-22-4-2-3-11-26-22/h2-5,7,11,17-19,21,25H,6,8-10,12-15H2,1H3
Standard InChI Key: NPWZTSOQQXLRLW-UHFFFAOYSA-N
Associated Targets(Human)
Orexin receptor 2 5902 Activities
Associated Targets(non-human)
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 |
|---|
Properties
| Molecular Weight: 406.53 | Molecular Weight (Monoisotopic): 406.2369 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.35 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.97 | CX LogP: 2.29 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.83 | Np Likeness Score: -0.67 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):