| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3799903
Max Phase: Preclinical
Molecular Formula: C26H31N3O4
Molecular Weight: 449.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C(=O)NC(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC
Standard InChI: InChI=1S/C26H31N3O4/c1-26(2,3)28-25(31)23(18-10-8-12-21(32-4)24(18)33-5)29-14-13-17-16-9-6-7-11-19(16)27-20(17)15-22(29)30/h6-12,23,27H,13-15H2,1-5H3,(H,28,31)
Standard InChI Key: HRXRTPAKBUARMX-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: 449.55 | Molecular Weight (Monoisotopic): 449.2315 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.51 |
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):