7-Fluoro-N-(3-fluorophenyl)quinolin-4-amine

ID: ALA4471733

PubChem CID: 71467696

Max Phase: Preclinical

Molecular Formula: C15H10F2N2

Molecular Weight: 256.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(Nc2ccnc3cc(F)ccc23)c1

Standard InChI:  InChI=1S/C15H10F2N2/c16-10-2-1-3-12(8-10)19-14-6-7-18-15-9-11(17)4-5-13(14)15/h1-9H,(H,18,19)

Standard InChI Key:  TYQHBKFYVWPPFI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.0032   -4.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -6.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -4.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -6.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345   -5.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -4.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -3.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -6.1802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419   -3.7110    0.0000 F   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
  2 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4471733

   7-fluoro-N-(3-fluorophenyl)quinolin-4-amine

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: 256.25

Molecular Weight (Monoisotopic): 256.0812

AlogP: 4.26

#Rotatable Bonds: 2

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.76

CX LogP: 3.86

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.52

References

1. Su T, Zhu J, Sun R, Zhang H, Huang Q, Zhang X, Du R, Qiu L, Cao R..  (2019)  Design, synthesis and biological evaluation of new quinoline derivatives as potential antitumor agents.,  178  [PMID:31181480] [10.1016/j.ejmech.2019.05.088]

Source

Source(1):

• Scientific Literature