11-methyl-6-(naphthalen-1-yl)indolizino[3,2-c]quinoline

ID: ALA5205879

PubChem CID: 126483447

Max Phase: Preclinical

Molecular Formula: C26H18N2

Molecular Weight: 358.44

Names and Identifiers

Canonical SMILES:  Cc1cccn2c1cc1c3ccccc3nc(-c3cccc4ccccc34)c12

Standard InChI:  InChI=1S/C26H18N2/c1-17-8-7-15-28-24(17)16-22-20-12-4-5-14-23(20)27-25(26(22)28)21-13-6-10-18-9-2-3-11-19(18)21/h2-16H,1H3

Standard InChI Key:  KVCOXSJEVVMBAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 33  0  0  0  0  0  0  0  0999 V2000
   -2.5774    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -2.9654    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
  6  5  2  0
  1  6  1  0
  4  7  1  0
  8  7  2  0
  9  8  1  0
  3  9  2  0
  8 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  7 13  1  0
 14 13  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 18  1  0
  2 19  1  0
 20 14  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 14 24  1  0
 20 25  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 21 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205879

   ---

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: 358.44

Molecular Weight (Monoisotopic): 358.1470

AlogP: 6.77

#Rotatable Bonds: 1

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.99

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 6

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.58

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