| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800049
Max Phase: Preclinical
Molecular Formula: C28H26ClN3O2
Molecular Weight: 471.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O
Standard InChI: InChI=1S/C28H26ClN3O2/c1-17-6-5-7-18(2)26(17)31-28(34)27(19-10-12-20(29)13-11-19)32-15-14-22-21-8-3-4-9-23(21)30-24(22)16-25(32)33/h3-13,27,30H,14-16H2,1-2H3,(H,31,34)
Standard InChI Key: JGULJSGDGBKDOE-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: 471.99 | Molecular Weight (Monoisotopic): 471.1714 | AlogP: 5.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.97 |
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):