| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3895542
Max Phase: Preclinical
Molecular Formula: C22H17F4N5O2
Molecular Weight: 459.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1C2CC[C@H]1C[C@@H]2Oc1ncc(C(F)(F)F)cn1
Standard InChI: InChI=1S/C22H17F4N5O2/c23-15-4-1-3-14(18(15)19-27-7-2-8-28-19)20(32)31-13-5-6-16(31)17(9-13)33-21-29-10-12(11-30-21)22(24,25)26/h1-4,7-8,10-11,13,16-17H,5-6,9H2/t13-,16?,17-/m0/s1
Standard InChI Key: JUOCZJMNBUTRCI-KAKCIXEOSA-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 |
|---|
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: 459.40 | Molecular Weight (Monoisotopic): 459.1318 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.77 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -0.94 |
References
| 1. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):