| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3799279
Max Phase: Preclinical
Molecular Formula: C26H27ClN6O
Molecular Weight: 475.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Cc2[nH]c3ccccc3c2CCN1C(c1ccc(Cl)cc1)c1nnnn1C1CCCCC1
Standard InChI: InChI=1S/C26H27ClN6O/c27-18-12-10-17(11-13-18)25(26-29-30-31-33(26)19-6-2-1-3-7-19)32-15-14-21-20-8-4-5-9-22(20)28-23(21)16-24(32)34/h4-5,8-13,19,25,28H,1-3,6-7,14-16H2
Standard InChI Key: MUHWPEYPYZSODI-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: 475.00 | Molecular Weight (Monoisotopic): 474.1935 | AlogP: 5.03 | #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: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.26 |
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):