N-(4-methoxyphenyl)-N-methylquinolin-5-amine

ID: ALA4873690

PubChem CID: 163409053

Max Phase: Preclinical

Molecular Formula: C17H16N2O

Molecular Weight: 264.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)c2cccc3ncccc23)cc1

Standard InChI:  InChI=1S/C17H16N2O/c1-19(13-8-10-14(20-2)11-9-13)17-7-3-6-16-15(17)5-4-12-18-16/h3-12H,1-2H3

Standard InChI Key:  DJZCMGXEUASAGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   28.7777   -4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7766   -5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4846   -5.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4829   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1915   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1922   -5.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9008   -5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6090   -5.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6043   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8952   -4.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8909   -3.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5964   -3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3017   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0067   -3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0028   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2880   -1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5859   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7078   -1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4182   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1810   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 11 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873690

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.33

Molecular Weight (Monoisotopic): 264.1263

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 25.36

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.94

CX LogP: 3.64

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.07

References

1. Ren Y, Ruan Y, Cheng B, Li L, Liu J, Fang Y, Chen J..  (2021)  Design, synthesis and biological evaluation of novel acridine and quinoline derivatives as tubulin polymerization inhibitors with anticancer activities.,  46  [PMID:34455231] [10.1016/j.bmc.2021.116376]

Source

Source(1):

• Scientific Literature