| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270239
Max Phase: Preclinical
Molecular Formula: C27H31ClFN3O
Molecular Weight: 431.56
Associated Items:
Representations
Canonical SMILES: CN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
Standard InChI: InChI=1S/C27H30FN3O.ClH/c1-29-13-12-27-23(17-29)22-14-18(28)10-11-26(22)31(27)16-19(32)15-30-24-8-4-2-6-20(24)21-7-3-5-9-25(21)30;/h2,4,6,8,10-11,14,19,32H,3,5,7,9,12-13,15-17H2,1H3;1H
Standard InChI Key: FEVMUDJQKHKMCG-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: 431.56 | Molecular Weight (Monoisotopic): 431.2373 | AlogP: 4.66 | #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: 6.50 | CX LogP: 4.82 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | 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):