ID: ALA4109901
Max Phase: Preclinical
Molecular Formula: C24H30F2N6O2
Molecular Weight: 472.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1
Standard InChI: InChI=1S/C24H30F2N6O2/c1-16(33)32-6-4-21-22(14-32)28-23(27-19-5-11-34-15-19)24(29-21)31-9-7-30(8-10-31)13-17-2-3-18(25)12-20(17)26/h2-3,12,19H,4-11,13-15H2,1H3,(H,27,28)/t19-/m1/s1
Standard InChI Key: DDOBOIJPLXJEPX-LJQANCHMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 472.54 | Molecular Weight (Monoisotopic): 472.2398 | AlogP: 2.18 | #Rotatable Bonds: 5 |
| 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: 1.39 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.72 | Np Likeness Score: -1.53 |
| 1. (2015) Substituted pyrido[3,4-b]pyrazines as GPR6 modulators, |
| 2. (2018) Tetrahydropyridopyrazines modulators of gpr6, |
| 3. (2016) Tetrahydropyridopyrazines modulators of gpr6, |
Source(2):
