| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3799706
Max Phase: Preclinical
Molecular Formula: C24H33N3O2
Molecular Weight: 395.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C24H33N3O2/c1-24(2,3)26-23(29)22(16-9-5-4-6-10-16)27-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(27)28/h7-8,11-12,16,22,25H,4-6,9-10,13-15H2,1-3H3,(H,26,29)
Standard InChI Key: XMGFZHGUJPXUSM-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: 395.55 | Molecular Weight (Monoisotopic): 395.2573 | AlogP: 3.96 | #Rotatable Bonds: 3 |
| 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: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: -0.39 |
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):