| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA209730
Max Phase: Preclinical
Molecular Formula: C25H22F3N3O2
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
Standard InChI: InChI=1S/C25H22F3N3O2/c1-30(2)14-15-33-20-12-10-19(11-13-20)31-22-9-4-3-8-21(22)23(24(31)32)29-18-7-5-6-17(16-18)25(26,27)28/h3-13,16H,14-15H2,1-2H3/b29-23+
Standard InChI Key: BLUWLPTXPARWEW-BYNJWEBRSA-N
Associated Targets(Human)
Galanin receptor 3 273 Activities
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: 453.46 | Molecular Weight (Monoisotopic): 453.1664 | AlogP: 5.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.14 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 5.37 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.41 |
References
| 1. Konkel MJ, Packiarajan M, Chen H, Topiwala UP, Jimenez H, Talisman IJ, Coate H, Walker MW.. (2006) Amino substituted analogs of 1-phenyl-3-phenylimino-2-indolones with potent galanin Gal3 receptor binding affinity and improved solubility., 16 (15): [PMID:16730981] [10.1016/j.bmcl.2006.05.025] |
Source
Source(1):