| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1922014
Max Phase: Preclinical
Molecular Formula: C22H23ClFN5O
Molecular Weight: 427.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)cc(N3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C22H23ClFN5O/c1-30-17-8-5-15(6-9-17)26-22-27-20(25-16-7-10-19(24)18(23)13-16)14-21(28-22)29-11-3-2-4-12-29/h5-10,13-14H,2-4,11-12H2,1H3,(H2,25,26,27,28)
Standard InChI Key: DEKAAPINAQALIV-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: 427.91 | Molecular Weight (Monoisotopic): 427.1575 | AlogP: 5.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.86 |
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):