| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220121
Max Phase: Preclinical
Molecular Formula: C25H28ClF2N3O
Molecular Weight: 459.97
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCCCCc2c[nH]c3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C25H28ClF2N3O/c26-22-13-18(4-6-23(22)28)25(32)31-11-8-17(9-12-31)15-29-10-2-1-3-19-16-30-24-7-5-20(27)14-21(19)24/h4-7,13-14,16-17,29-30H,1-3,8-12,15H2
Standard InChI Key: CEGGTXFNMFKXIY-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: 459.97 | Molecular Weight (Monoisotopic): 459.1889 | AlogP: 5.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.13 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.61 | CX LogP: 5.27 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.33 |
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):