| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797430
Max Phase: Preclinical
Molecular Formula: C28H32N6O
Molecular Weight: 468.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1-n1nnnc1C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C28H32N6O/c1-18-9-8-10-19(2)26(18)34-28(30-31-32-34)27(20-11-4-3-5-12-20)33-16-15-22-21-13-6-7-14-23(21)29-24(22)17-25(33)35/h6-10,13-14,20,27,29H,3-5,11-12,15-17H2,1-2H3
Standard InChI Key: NQTKWEVZPLFYTG-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: 468.61 | Molecular Weight (Monoisotopic): 468.2638 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.90 |
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):