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ID: ALA1270237
Max Phase: Preclinical
Molecular Formula: C22H22BrNO5
Molecular Weight: 380.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCCO)CCc1cc2c(cc1-3)OCO2.[Br-]
Standard InChI: InChI=1S/C22H22NO5.BrH/c1-25-19-4-3-14-9-18-16-11-21-20(27-13-28-21)10-15(16)5-6-23(18)12-17(14)22(19)26-8-2-7-24;/h3-4,9-12,24H,2,5-8,13H2,1H3;1H/q+1;/p-1
Standard InChI Key: MEWVLYFSYNLJMF-UHFFFAOYSA-M
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
Acetylcholinesterase 12221 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 380.42 | Molecular Weight (Monoisotopic): 380.1492 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.91 | CX LogD: -1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 1.31 |
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):