5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium

ID: ALA437696

Chembl Id: CHEMBL437696

PubChem CID: 11616076

Max Phase: Preclinical

Molecular Formula: C18H14NO2+

Molecular Weight: 276.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2

Standard InChI:  InChI=1S/C18H14NO2/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1/h1-4,7-10H,5-6,11H2/q+1

Standard InChI Key:  QFXXWZCOIVFPGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA437696

   5,7-Dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene

2. Alternative Forms:

   

   ALA437696

   5,7-Dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene;chloride

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.32

Molecular Weight (Monoisotopic): 276.1019

AlogP: 3.08

#Rotatable Bonds: ┄

Polar Surface Area: 22.34

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.97

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: 1.14

References

1. Bian X, He L, Yang G..  (2006)  Synthesis and antihyperglycemic evaluation of various protoberberine derivatives.,  16  (5): [PMID:16359864] [10.1016/j.bmcl.2005.11.045]

Source

Source(1):

• Scientific Literature