| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3907222
Max Phase: Preclinical
Molecular Formula: C26H33N3OS
Molecular Weight: 435.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(N2CCN(CCCCOCc3ccc4c(c3)CNCC4)CC2)c2ccsc2c1
Standard InChI: InChI=1S/C26H33N3OS/c1(2-16-30-20-21-6-7-22-8-10-27-19-23(22)18-21)11-28-12-14-29(15-13-28)25-4-3-5-26-24(25)9-17-31-26/h3-7,9,17-18,27H,1-2,8,10-16,19-20H2
Standard InChI Key: NJLMNCRNUCQQEN-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: 435.64 | Molecular Weight (Monoisotopic): 435.2344 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 27.74 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 4.66 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.37 |
References
| 1. (2015) Piperazine-substituted benzothiophenes for treatment of mental disorders, |
Source
Source(1):