| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3663573
Max Phase: Preclinical
Molecular Formula: C24H25F3N6O2
Molecular Weight: 486.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2c(C)cnn2C)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
Standard InChI: InChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31)
Standard InChI Key: FQGVMFCTXQTZLC-UHFFFAOYSA-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 |
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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: 486.50 | Molecular Weight (Monoisotopic): 486.1991 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.17 | 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: 1.92 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.59 | Np Likeness Score: -0.81 |
References
| 1. (2015) Substituted 7-azabicyles and their use as orexin receptor modulators, |
| 2. (2016) Substituted 7-azabicycles and their use as orexin receptor modulators, |
Source
Source(1):