| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3930364
Max Phase: Preclinical
Molecular Formula: C25H29N3OS
Molecular Weight: 419.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
Standard InChI: InChI=1S/C25H29N3OS/c29-25-11-10-20-6-1-2-7-22(20)28(25)14-4-3-13-26-15-17-27(18-16-26)23-8-5-9-24-21(23)12-19-30-24/h1-2,5-9,12,19H,3-4,10-11,13-18H2
Standard InChI Key: YFZQHYRTAYCBIY-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 419.59 | Molecular Weight (Monoisotopic): 419.2031 | AlogP: 4.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.19 | CX LogP: 4.59 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.58 |
References
| 1. (2015) Piperazine-substituted benzothiophenes for treatment of mental disorders, |
Source
Source(1):