| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797434
Max Phase: Preclinical
Molecular Formula: C26H30N6O3
Molecular Weight: 474.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC
Standard InChI: InChI=1S/C26H30N6O3/c1-26(2,3)32-25(28-29-30-32)23(18-10-8-12-21(34-4)24(18)35-5)31-14-13-17-16-9-6-7-11-19(16)27-20(17)15-22(31)33/h6-12,23,27H,13-15H2,1-5H3
Standard InChI Key: BYEIXIKFOVPWNG-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: 474.57 | Molecular Weight (Monoisotopic): 474.2379 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| 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: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.47 | 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):