3-[2-(2-Amino-ethoxy)-ethoxy]-2,9,10-trimethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium chloride

ID: ALA5193893

Chembl Id: CHEMBL5193893

PubChem CID: 168288808

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O5

Molecular Weight: 425.51

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCOCCN)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.[Cl-]

Standard InChI:  InChI=1S/C24H29N2O5.ClH/c1-27-21-5-4-16-12-20-18-14-22(28-2)23(31-11-10-30-9-7-25)13-17(18)6-8-26(20)15-19(16)24(21)29-3;/h4-5,12-15H,6-11,25H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  APSUZJZISNFGKP-UHFFFAOYSA-M

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: 425.51

Molecular Weight (Monoisotopic): 425.2071

AlogP: 2.73

#Rotatable Bonds: 9

Polar Surface Area: 76.05

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.45

CX LogP: -2.07

CX LogD: -4.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: 0.81

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