12-(dihexylamino)-9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

ID: ALA5188633

Chembl Id: CHEMBL5188633

PubChem CID: 168281922

Max Phase: Preclinical

Molecular Formula: C32H43ClN2O4

Molecular Weight: 519.71

Names and Identifiers

Canonical SMILES:  CCCCCCN(CCCCCC)c1cc(OC)c(OC)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-]

Standard InChI:  InChI=1S/C32H43N2O4.ClH/c1-5-7-9-11-14-33(15-12-10-8-6-2)28-20-31(35-3)32(36-4)26-21-34-16-13-23-17-29-30(38-22-37-29)19-24(23)27(34)18-25(26)28;/h17-21H,5-16,22H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  WULZKQXFBBRVHN-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: 519.71

Molecular Weight (Monoisotopic): 519.3217

AlogP: 7.06

#Rotatable Bonds: 13

Polar Surface Area: 44.04

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.68

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 0.70

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