| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655669
Max Phase: Preclinical
Molecular Formula: C24H25FN4O3
Molecular Weight: 436.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
Standard InChI: InChI=1S/C24H25FN4O3/c1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-/m1/s1
Standard InChI Key: NSZSJQFDRRSYLH-SJLPKXTDSA-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: 436.49 | Molecular Weight (Monoisotopic): 436.1911 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.30 |
References
| 1. (2013) Pyridyl piperidine orexin receptor antagonists, |
Source
Source(1):