| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3799028
Max Phase: Preclinical
Molecular Formula: C28H25ClN6O
Molecular Weight: 497.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C28H25ClN6O/c1-17-6-5-7-18(2)26(17)35-28(31-32-33-35)27(19-10-12-20(29)13-11-19)34-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(34)36/h3-13,27,30H,14-16H2,1-2H3
Standard InChI Key: UQDQCTIWJVHADE-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: 497.00 | Molecular Weight (Monoisotopic): 496.1778 | AlogP: 5.13 | #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: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.19 |
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):