| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876897
Max Phase: Preclinical
Molecular Formula: C29H30FN5O
Molecular Weight: 483.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
Standard InChI: InChI=1S/C29H30FN5O/c30-24-6-12-29(36)35(21-24)26-9-7-25(8-10-26)34-16-14-33(15-17-34)13-3-1-2-4-23-20-32-28-11-5-22(19-31)18-27(23)28/h5-12,18,20-21,32H,1-4,13-17H2
Standard InChI Key: STLRJMYMVOSCSR-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: 483.59 | Molecular Weight (Monoisotopic): 483.2434 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 5.20 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.26 |
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):