| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800065
Max Phase: Preclinical
Molecular Formula: C25H26N6O3
Molecular Weight: 458.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnnc1C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C25H26N6O3/c1-25(2,3)31-24(27-28-29-31)23(15-8-9-20-21(12-15)34-14-33-20)30-11-10-17-16-6-4-5-7-18(16)26-19(17)13-22(30)32/h4-9,12,23,26H,10-11,13-14H2,1-3H3
Standard InChI Key: JHRXMRMBPPTVTQ-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: 458.52 | Molecular Weight (Monoisotopic): 458.2066 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -1.00 |
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):