| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA209481
Max Phase: Preclinical
Molecular Formula: C27H26F3N3O2
Molecular Weight: 481.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
Standard InChI: InChI=1S/C27H26F3N3O2/c1-3-32(4-2)15-16-35-22-12-8-11-21(18-22)33-24-14-6-5-13-23(24)25(26(33)34)31-20-10-7-9-19(17-20)27(28,29)30/h5-14,17-18H,3-4,15-16H2,1-2H3/b31-25+
Standard InChI Key: MZWDQTXVXDSKQU-QCKNELIISA-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: 481.52 | Molecular Weight (Monoisotopic): 481.1977 | AlogP: 6.23 | #Rotatable Bonds: 8 |
| 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: 9.30 | CX LogP: 6.09 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.61 |
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):