| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA568284
Max Phase: Preclinical
Molecular Formula: C24H28ClN3O3
Molecular Weight: 441.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1
Standard InChI: InChI=1S/C24H28ClN3O3/c1-2-30-24(29)23-17-18-16-21(8-9-22(18)26-23)31-15-3-10-27-11-13-28(14-12-27)20-6-4-19(25)5-7-20/h4-9,16-17,26H,2-3,10-15H2,1H3
Standard InChI Key: WTIUQHNBWSFVMR-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2c (5-HT2c) receptor 1134 Activities
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 441.96 | Molecular Weight (Monoisotopic): 441.1819 | AlogP: 4.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 7.80 | CX LogP: 4.62 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.52 |
References
| 1. Frecentese F, Fiorino F, Perissutti E, Severino B, Magli E, Esposito A, De Angelis F, Massarelli P, Nencini C, Viti B, Santagada V, Caliendo G.. (2010) Efficient microwave combinatorial synthesis of novel indolic arylpiperazine derivatives as serotoninergic ligands., 45 (2): [PMID:19954866] [10.1016/j.ejmech.2009.11.023] |
Source
Source(1):