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ID: ALA4748939
Max Phase: Preclinical
Molecular Formula: C28H24BrNO6
Molecular Weight: 470.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
Standard InChI: InChI=1S/C28H24NO6.BrH/c1-31-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23)14-22(19)27(24)33-15-17-3-5-18(6-4-17)28(30)32-2;/h3-8,11-14H,9-10,15-16H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: SVRSPSAEELMRQV-UHFFFAOYSA-M
Associated Targets(Human)
Prolyl endopeptidase 1176 Activities
Acetylcholinesterase 18204 Activities
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Butyrylcholinesterase 7174 Activities
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Associated Targets(non-human)
CHO-K1 1115 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 470.50 | Molecular Weight (Monoisotopic): 470.1598 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.44 | CX LogD: 0.44 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: 0.74 |
References
| 1. Sobolova K,Hrabinova M,Hepnarova V,Kucera T,Kobrlova T,Benkova M,Janockova J,Dolezal R,Prchal L,Benek O,Mezeiova E,Jun D,Soukup O,Korabecny J. (2020) Discovery of novel berberine derivatives with balanced cholinesterase and prolyl oligopeptidase inhibition profile., 203 [PMID:32688201] [10.1016/j.ejmech.2020.112593] |
Source
Source(1):