| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3799674
Max Phase: Preclinical
Molecular Formula: C24H25BrN6O
Molecular Weight: 493.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnnc1C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C24H25BrN6O/c1-24(2,3)31-23(27-28-29-31)22(15-8-10-16(25)11-9-15)30-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(30)32/h4-11,22,26H,12-14H2,1-3H3
Standard InChI Key: WOQBVIPHRNHEPD-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: 493.41 | Molecular Weight (Monoisotopic): 492.1273 | AlogP: 4.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.22 |
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):