| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1922006
Max Phase: Preclinical
Molecular Formula: C23H24F3N5O2
Molecular Weight: 459.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)cc(N3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C23H24F3N5O2/c1-32-18-10-8-16(9-11-18)28-22-29-20(15-21(30-22)31-12-3-2-4-13-31)27-17-6-5-7-19(14-17)33-23(24,25)26/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,29,30)
Standard InChI Key: KQELADNNCIMYFL-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 459.47 | Molecular Weight (Monoisotopic): 459.1882 | AlogP: 5.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.28 | CX LogP: 7.03 | CX LogD: 7.03 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.59 |
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):