| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1269917
Max Phase: Preclinical
Molecular Formula: C26H29BrN2O4
Molecular Weight: 433.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
Standard InChI: InChI=1S/C26H29N2O4.BrH/c1-29-23-6-5-18-13-22-20-15-25-24(31-17-32-25)14-19(20)7-11-28(22)16-21(18)26(23)30-12-4-10-27-8-2-3-9-27;/h5-6,13-16H,2-4,7-12,17H2,1H3;1H/q+1;/p-1
Standard InChI Key: UDOKAPXFDDRZKK-UHFFFAOYSA-M
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 12221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 433.53 | Molecular Weight (Monoisotopic): 433.2122 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.04 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.35 | CX LogP: -0.80 | CX LogD: -2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 0.55 |
References
| 1. Huang L, Luo Z, He F, Shi A, Qin F, Li X.. (2010) Berberine derivatives, with substituted amino groups linked at the 9-position, as inhibitors of acetylcholinesterase/butyrylcholinesterase., 20 (22): [PMID:20880702] [10.1016/j.bmcl.2010.09.013] |
Source
Source(1):