| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267025
Max Phase: Preclinical
Molecular Formula: C21H20F3N7OS
Molecular Weight: 475.50
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2nnc(C(F)(F)F)s2)n1
Standard InChI: InChI=1S/C21H20F3N7OS/c1-11-3-4-15(17-25-5-2-6-26-17)16(28-11)18(32)31-10-13-7-12(13)8-14(31)9-27-20-30-29-19(33-20)21(22,23)24/h2-6,12-14H,7-10H2,1H3,(H,27,30)/t12-,13+,14+/m1/s1
Standard InChI Key: FODYTDYTISQCDH-RDBSUJKOSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Orexin receptor 2 5902 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: | 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: 475.50 | Molecular Weight (Monoisotopic): 475.1402 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 1.93 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.30 |
References
| 1. Liu J, Han J, Izawa K, Sato T, White S, Meanwell NA, Soloshonok VA.. (2020) Cyclic tailor-made amino acids in the design of modern pharmaceuticals., 208 [PMID:32966895] [10.1016/j.ejmech.2020.112736] |
Source
Source(1):