| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957163
Max Phase: Preclinical
Molecular Formula: C26H29N3OS
Molecular Weight: 431.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccccc2n1CCCCCN1CCN(c2cccc3sccc23)CC1
Standard InChI: InChI=1S/C26H29N3OS/c30-26-12-11-21-7-2-3-8-23(21)29(26)15-5-1-4-14-27-16-18-28(19-17-27)24-9-6-10-25-22(24)13-20-31-25/h2-3,6-13,20H,1,4-5,14-19H2
Standard InChI Key: QRSVODFJOPEHOT-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: 431.61 | Molecular Weight (Monoisotopic): 431.2031 | AlogP: 5.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.48 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 5.12 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.53 |
References
| 1. (2015) Piperazine-substituted benzothiophenes for treatment of mental disorders, |
Source
Source(1):