| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271548
Max Phase: Preclinical
Molecular Formula: C29H36ClN3O
Molecular Weight: 441.62
Associated Items:
Representations
Canonical SMILES: CCN1CCc2c(c3cc(C)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
Standard InChI: InChI=1S/C29H35N3O.ClH/c1-3-30-15-14-29-25(19-30)24-16-20(2)12-13-28(24)32(29)18-21(33)17-31-26-10-6-4-8-22(26)23-9-5-7-11-27(23)31;/h4,6,8,10,12-13,16,21,33H,3,5,7,9,11,14-15,17-19H2,1-2H3;1H
Standard InChI Key: BJTREBKOIDTYLT-UHFFFAOYSA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 441.62 | Molecular Weight (Monoisotopic): 441.2780 | AlogP: 5.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.34 | CX LogP: 5.55 | CX LogD: 5.27 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.76 |
References
| 1. Dai J, Dan W, Zhang Y, Wang J.. (2018) Recent developments on synthesis and biological activities of γ-carboline., 157 [PMID:30103193] [10.1016/j.ejmech.2018.08.015] |
Source
Source(1):