| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655670
Max Phase: Preclinical
Molecular Formula: C23H24FN3O2S
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nccs2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
Standard InChI: InChI=1S/C23H24FN3O2S/c1-15-3-7-19(22-25-9-10-30-22)20(11-15)23(28)27-13-17(5-4-16(27)2)14-29-21-8-6-18(24)12-26-21/h3,6-12,16-17H,4-5,13-14H2,1-2H3/t16-,17-/m1/s1
Standard InChI Key: UHNNEXBYILYIFC-IAGOWNOFSA-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: 425.53 | Molecular Weight (Monoisotopic): 425.1573 | AlogP: 4.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.83 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):