| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA211522
Max Phase: Preclinical
Molecular Formula: C28H28F3N3O3
Molecular Weight: 511.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C[C@@H](O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
Standard InChI: InChI=1S/C28H28F3N3O3/c1-3-33(4-2)17-22(35)18-37-23-12-8-11-21(16-23)34-25-14-6-5-13-24(25)26(27(34)36)32-20-10-7-9-19(15-20)28(29,30)31/h5-16,22,35H,3-4,17-18H2,1-2H3/b32-26+/t22-/m1/s1
Standard InChI Key: FDXFYSXCGJORLT-OAQRXKCOSA-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: 511.54 | Molecular Weight (Monoisotopic): 511.2083 | AlogP: 5.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.37 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 5.46 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.48 |
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):