12-((3,5-dimethyl-2,4,6-trioxocyclohexyl)methyl)-9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

ID: ALA5187041

Chembl Id: CHEMBL5187041

PubChem CID: 168281857

Max Phase: Preclinical

Molecular Formula: C28H26ClNO7

Molecular Weight: 488.52

Names and Identifiers

Canonical SMILES:  COc1cc(CC2C(=O)C(C)C(=O)C(C)C2=O)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]

Standard InChI:  InChI=1S/C28H25NO7.ClH/c1-13-25(30)14(2)27(32)19(26(13)31)6-16-8-24(34-3)28(33)20-11-29-5-4-15-7-22-23(36-12-35-22)10-18(15)21(29)9-17(16)20;/h7-11,13-14,19H,4-6,12H2,1-3H3;1H

Standard InChI Key:  SEVRWFQTGSOTBS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.52

Molecular Weight (Monoisotopic): 488.1704

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 103.01

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.89

CX Basic pKa: ┄

CX LogP: 0.47

CX LogD: -1.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: 1.23

References

1. Gaba S, Saini A, Singh G, Monga V..  (2021)  An insight into the medicinal attributes of berberine derivatives: A review.,  38  [PMID:33848698] [10.1016/j.bmc.2021.116143]

Source

Source(1):

• Scientific Literature