| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219426
Max Phase: Preclinical
Molecular Formula: C25H29FN4O2
Molecular Weight: 436.53
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccccc1C(=O)N1CCC(CNCCCc2c[nH]c3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C25H29FN4O2/c26-19-7-8-23-22(14-19)18(16-29-23)4-3-11-28-15-17-9-12-30(13-10-17)25(32)21-6-2-1-5-20(21)24(27)31/h1-2,5-8,14,16-17,28-29H,3-4,9-13,15H2,(H2,27,31)
Standard InChI Key: KYUALCOARLYVAQ-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Associated Targets(non-human)
Serotonin transporter 6087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 436.53 | Molecular Weight (Monoisotopic): 436.2275 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.22 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 10.31 | CX LogP: 2.93 | CX LogD: 0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.02 |
References
| 1. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F.. (2022) Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A., 76 [PMID:36202190] [10.1016/j.bmcl.2022.129006] |
Source
Source(1):