| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1922017
Max Phase: Preclinical
Molecular Formula: C22H26FN5O2
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1cc(Nc2ccc(OC)c(F)c2)nc(Nc2ccc(OC)cc2)n1
Standard InChI: InChI=1S/C22H26FN5O2/c1-5-28(6-2)21-14-20(24-16-9-12-19(30-4)18(23)13-16)26-22(27-21)25-15-7-10-17(29-3)11-8-15/h7-14H,5-6H2,1-4H3,(H2,24,25,26,27)
Standard InChI Key: ZQXLPEBZDWEDJB-UHFFFAOYSA-N
Associated Targets(Human)
Galanin receptor 2 360 Activities
Galanin receptor 1 253 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: 411.48 | Molecular Weight (Monoisotopic): 411.2071 | AlogP: 4.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.52 |
References
| 1. Sagi VN, Liu T, Lu X, Bartfai T, Roberts E.. (2011) Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2., 21 (23): [PMID:22018787] [10.1016/j.bmcl.2011.09.033] |
Source
Source(1):