| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655667
Max Phase: Preclinical
Molecular Formula: C22H24FN5O3
Molecular Weight: 425.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-n1nccn1
Standard InChI: InChI=1S/C22H24FN5O3/c1-15-2-3-17(14-31-21-7-5-18(23)11-24-21)12-27(15)22(30)19-10-16(13-29)4-6-20(19)28-25-8-9-26-28/h4-11,15,17,29H,2-3,12-14H2,1H3/t15-,17-/m1/s1
Standard InChI Key: SGRJQSJLOQZHRN-NVXWUHKLSA-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 |
|---|
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: 425.46 | Molecular Weight (Monoisotopic): 425.1863 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.19 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.43 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):