| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283768
Max Phase: Preclinical
Molecular Formula: C28H29N3O2S
Molecular Weight: 471.63
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c1c(n2CC(O)CN2c3ccccc3Sc3ccccc32)CCN(C)C1
Standard InChI: InChI=1S/C28H29N3O2S/c1-29-14-13-24-22(18-29)21-15-20(33-2)11-12-23(21)30(24)16-19(32)17-31-25-7-3-5-9-27(25)34-28-10-6-4-8-26(28)31/h3-12,15,19,32H,13-14,16-18H2,1-2H3
Standard InChI Key: OAUGZOJLSYFOGA-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: 471.63 | Molecular Weight (Monoisotopic): 471.1980 | AlogP: 5.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 4.86 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.75 |
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):