| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3944212
Max Phase: Preclinical
Molecular Formula: C25H32F2N6O2
Molecular Weight: 486.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2C1
Standard InChI: InChI=1S/C25H32F2N6O2/c1-2-23(34)33-7-5-21-22(15-33)29-24(28-19-6-12-35-16-19)25(30-21)32-10-8-31(9-11-32)14-17-3-4-18(26)13-20(17)27/h3-4,13,19H,2,5-12,14-16H2,1H3,(H,28,29)/t19-/m0/s1
Standard InChI Key: IDGIOUPKISJVFS-IBGZPJMESA-N
Associated Targets(Human)
GPR6 Tchem G-protein coupled receptor 6 (1468 Activities)
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: 486.57 | Molecular Weight (Monoisotopic): 486.2555 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.83 | 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: 5.97 | CX LogP: 2.09 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.67 | Np Likeness Score: -1.61 |
References
| 1. (2015) Substituted pyrido[3,4-b]pyrazines as GPR6 modulators, |
| 2. (2018) Tetrahydropyridopyrazines modulators of gpr6, |
| 3. (2016) Tetrahydropyridopyrazines modulators of gpr6, |
Source
Source(2):