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ID: ALA4758271
Max Phase: Preclinical
Molecular Formula: C29H28BrNO4
Molecular Weight: 454.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
Standard InChI: InChI=1S/C29H28NO4.BrH/c1-18(2)20-6-4-19(5-7-20)16-32-29-24-15-30-11-10-22-13-27-28(34-17-33-27)14-23(22)25(30)12-21(24)8-9-26(29)31-3;/h4-9,12-15,18H,10-11,16-17H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: KXYZXPAKZCKVCR-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: 454.55 | Molecular Weight (Monoisotopic): 454.2013 | AlogP: 5.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.75 |
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):