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ID: ALA4762533
Max Phase: Preclinical
Molecular Formula: C27H24BrNO5
Molecular Weight: 442.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
Standard InChI: InChI=1S/C27H24NO5.BrH/c1-29-20-6-3-17(4-7-20)15-31-27-22-14-28-10-9-19-12-25-26(33-16-32-25)13-21(19)23(28)11-18(22)5-8-24(27)30-2;/h3-8,11-14H,9-10,15-16H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: FEFQHFRSCLMQIH-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 442.49 | Molecular Weight (Monoisotopic): 442.1649 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 0.80 |
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):