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ID: ALA4217339
Max Phase: Preclinical
Molecular Formula: C22H25FN2O2S
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C22H25FN2O2S/c1-27-21-5-3-2-4-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-7-6-16(23)14-17(18)22/h2-7,14-15,20,26H,8-13H2,1H3
Standard InChI Key: GZKOLGKHWMYYBA-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
Serotonin transporter 6087 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 400.52 | Molecular Weight (Monoisotopic): 400.1621 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.66 | CX LogP: 3.94 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.43 |
References
| 1. Gu ZS, Xiao Y, Zhang QW, Li JQ.. (2017) Synthesis and antidepressant activity of a series of arylalkanol and aralkyl piperazine derivatives targeting SSRI/5-HT1A/5-HT7., 27 (24): [PMID:29138029] [10.1016/j.bmcl.2017.11.007] |
Source
Source(1):