| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3944717
Max Phase: Preclinical
Molecular Formula: C24H27N3O2S
Molecular Weight: 421.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21
Standard InChI: InChI=1S/C24H27N3O2S/c28-24-20-6-5-19(17-18(20)7-9-25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-21(22)8-16-30-23/h1,3-6,8,16-17H,2,7,9-15H2,(H,25,28)
Standard InChI Key: FWHZDOJNLKAMIA-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: 421.57 | Molecular Weight (Monoisotopic): 421.1824 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 3.62 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.21 |
References
| 1. (2015) Piperazine-substituted benzothiophenes for treatment of mental disorders, |
Source
Source(1):