N-(3-((5-Methoxyquinolin-2-yl)amino)phenyl)quinoline-6-carboxamide

ID: ALA4790073

PubChem CID: 162670171

Max Phase: Preclinical

Molecular Formula: C26H20N4O2

Molecular Weight: 420.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2nc(Nc3cccc(NC(=O)c4ccc5ncccc5c4)c3)ccc12

Standard InChI:  InChI=1S/C26H20N4O2/c1-32-24-9-3-8-23-21(24)11-13-25(30-23)28-19-6-2-7-20(16-19)29-26(31)18-10-12-22-17(15-18)5-4-14-27-22/h2-16H,1H3,(H,28,30)(H,29,31)

Standard InChI Key:  OIMFSOBVXOVPIB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   26.1474  -12.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1462  -13.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8610  -13.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8592  -12.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5745  -12.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5754  -13.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2906  -13.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0056  -13.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0008  -12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2849  -12.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8563  -11.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5693  -10.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7191  -13.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4343  -13.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1456  -13.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8602  -13.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8621  -12.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1434  -12.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4317  -12.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5723  -13.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2886  -13.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0012  -13.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2921  -12.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9963  -14.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7081  -14.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7138  -13.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4262  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4250  -14.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1408  -14.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8585  -14.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8557  -13.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1392  -13.2596    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
  4 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 28  2  0
 27 26  2  0
 26 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790073

   ---

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: 420.47

Molecular Weight (Monoisotopic): 420.1586

AlogP: 5.79

#Rotatable Bonds: 5

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.71

CX LogP: 5.26

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.36

References

1. El-Damasy AK,Haque MM,Park JW,Shin SC,Lee JS,EunKyeong Kim E,Keum G.  (2020)  2-Anilinoquinoline based arylamides as broad spectrum anticancer agents with B-RAF/C-RAF kinase inhibitory effects: Design, synthesis, in vitro cell-based and oncogenic kinase assessments.,  208  [PMID:32942186] [10.1016/j.ejmech.2020.112756]

Source

Source(1):

• Scientific Literature