| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970568
Max Phase: Preclinical
Molecular Formula: C26H31F2N5O4
Molecular Weight: 515.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1C[C@H](Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1
Standard InChI: InChI=1S/C26H31F2N5O4/c1-15(34)33-10-7-22-23(14-33)30-25(29-18-12-20(13-18)36-16(2)35)26(31-22)32-8-5-19(6-9-32)37-24-4-3-17(27)11-21(24)28/h3-4,11,18-20H,5-10,12-14H2,1-2H3,(H,29,30)/t18-,20-
Standard InChI Key: FHDHUFKLDXIYOW-KESTWPANSA-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: 515.56 | Molecular Weight (Monoisotopic): 515.2344 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.59 | Np Likeness Score: -0.70 |
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):