| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877630
Max Phase: Preclinical
Molecular Formula: C27H26FN5O
Molecular Weight: 455.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
Standard InChI: InChI=1S/C27H26FN5O/c28-22-4-10-27(34)33(19-22)24-7-5-23(6-8-24)32-14-12-31(13-15-32)11-1-2-21-18-30-26-9-3-20(17-29)16-25(21)26/h3-10,16,18-19,30H,1-2,11-15H2
Standard InChI Key: UTZLFGZACXWOPC-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin transporter 6087 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 455.54 | Molecular Weight (Monoisotopic): 455.2121 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.06 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.57 | CX LogP: 4.31 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.41 |
References
| 1. Xu T, Xue Y, Lu J, Jin C.. (2021) Synthesis and biological evaluation of 1-(4-(piperazin-1-yl)phenyl)pyridin-2(1H)-one derivatives as potential SSRIs., 223 [PMID:34182358] [10.1016/j.ejmech.2021.113644] |
Source
Source(1):