6-(pyridin-2-yl)indolizino[3,2-c]quinoline

ID: ALA5207727

PubChem CID: 118970867

Max Phase: Preclinical

Molecular Formula: C20H13N3

Molecular Weight: 295.35

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc3ccccc3c3cc4ccccn4c23)nc1

Standard InChI:  InChI=1S/C20H13N3/c1-2-9-17-15(8-1)16-13-14-7-4-6-12-23(14)20(16)19(22-17)18-10-3-5-11-21-18/h1-13H

Standard InChI Key:  LOYNLNJIDYTKEU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -2.5774    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -1.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  3  8  2  0
  8  9  1  0
  9  7  2  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  7 13  1  0
 10 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 11 17  1  0
 18 13  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5207727

   ---

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: 295.35

Molecular Weight (Monoisotopic): 295.1109

AlogP: 4.70

#Rotatable Bonds: 1

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -0.91

References

1. Kim K, Lee JH, Kim S, Lee S, Lee D, Kim HY, Kim I, Kim Y..  (2021)  Anti-amyloidogenic indolizino[3,2-c]quinolines as imaging probes differentiating dense-core, diffuse, and coronal plaques of amyloid-β.,  12  (11.0): [PMID:34825188] [10.1039/D1MD00030F]

Source

Source(1):

• Scientific Literature