| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268097
Max Phase: Preclinical
Molecular Formula: C28H34ClN3O
Molecular Weight: 427.59
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c1c(n2CC(O)Cn2c3c(c4ccccc42)CCCC3)CCN(C)C1.Cl
Standard InChI: InChI=1S/C28H33N3O.ClH/c1-19-11-12-27-23(15-19)24-18-29(2)14-13-28(24)31(27)17-20(32)16-30-25-9-5-3-7-21(25)22-8-4-6-10-26(22)30;/h3,5,7,9,11-12,15,20,32H,4,6,8,10,13-14,16-18H2,1-2H3;1H
Standard InChI Key: YYBUBXLSJAEJCS-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: 427.59 | Molecular Weight (Monoisotopic): 427.2624 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.09 | CX LogP: 5.19 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.57 |
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):