| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800269
Max Phase: Preclinical
Molecular Formula: C26H28ClN3O2
Molecular Weight: 449.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C26H28ClN3O2/c27-18-12-10-17(11-13-18)25(26(32)28-19-6-2-1-3-7-19)30-15-14-21-20-8-4-5-9-22(20)29-23(21)16-24(30)31/h4-5,8-13,19,25,29H,1-3,6-7,14-16H2,(H,28,32)
Standard InChI Key: UIXWNKCDEZZAES-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 6 (5-HT6) receptor 86 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: 449.98 | Molecular Weight (Monoisotopic): 449.1870 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.85 |
References
| 1. Rentería-Gómez A, Islas-Jácome A, Díaz-Cervantes E, Villaseñor-Granados T, Robles J, Gámez-Montaño R.. (2016) Synthesis of azepino[4,5-b]indol-4-ones via MCR/free radical cyclization and in vitro-in silico studies as 5-Ht₆R ligands., 26 (9): [PMID:26996373] [10.1016/j.bmcl.2016.03.036] |
Source
Source(1):