| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1921994
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2cc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1
Standard InChI: InChI=1S/C22H25N5O2/c1-28-18-9-5-16(6-10-18)23-20-15-21(24-17-7-11-19(29-2)12-8-17)26-22(25-20)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26)
Standard InChI Key: ZFPQOGSFGDVAFA-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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| 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: 5.37 | CX LogP: 5.00 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.92 |
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):