7-Chloro-N-(3-methoxyphenyl)quinolin-4-amine

ID: ALA4465883

PubChem CID: 50877151

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O

Molecular Weight: 284.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2ccnc3cc(Cl)ccc23)c1

Standard InChI:  InChI=1S/C16H13ClN2O/c1-20-13-4-2-3-12(10-13)19-15-7-8-18-16-9-11(17)5-6-14(15)16/h2-10H,1H3,(H,18,19)

Standard InChI Key:  HQGLYOXXMBFTMF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    9.4334  -11.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323  -11.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403  -12.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385  -10.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472  -11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479  -11.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565  -12.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647  -11.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600  -11.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5509  -10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -9.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2521   -9.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574   -9.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6624   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585   -8.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9437   -8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2416   -8.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243  -12.3463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3721   -9.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -10.6943    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
  2 18  1  0
 14 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465883

   N-(7-Chloro-4-quinolyl)-N-(3-methoxyphenyl)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: 284.75

Molecular Weight (Monoisotopic): 284.0716

AlogP: 4.64

#Rotatable Bonds: 3

Polar Surface Area: 34.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 4.02

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.40

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