1-[4-(6,7-Dimethoxyquinolin-4-yloxy)-3-fluorophenyl]-3-[(4-trifluoromethylphenylmethane)-sulfonyl]-urea

ID: ALA4514742

PubChem CID: 155539422

Max Phase: Preclinical

Molecular Formula: C26H21F4N3O6S

Molecular Weight: 579.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc3F)c2cc1OC

Standard InChI:  InChI=1S/C26H21F4N3O6S/c1-37-23-12-18-20(13-24(23)38-2)31-10-9-21(18)39-22-8-7-17(11-19(22)27)32-25(34)33-40(35,36)14-15-3-5-16(6-4-15)26(28,29)30/h3-13H,14H2,1-2H3,(H2,32,33,34)

Standard InChI Key:  IAMUWKAMSDMFTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   38.4369  -25.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0324  -24.4538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.6234  -25.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9776  -26.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9764  -27.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6845  -28.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6827  -26.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3913  -26.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3920  -27.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1006  -28.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8088  -27.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8041  -26.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0950  -26.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2684  -28.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2698  -26.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2696  -25.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0907  -25.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7962  -25.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5015  -25.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2065  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2026  -24.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4878  -24.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7857  -24.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9076  -24.0603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6180  -24.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3230  -24.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6235  -25.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7384  -24.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4488  -24.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4507  -25.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1603  -25.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8662  -25.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8582  -24.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1480  -24.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5610  -27.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0735  -24.0821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.5772  -25.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5837  -26.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.2816  -25.2389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.2793  -26.0593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
  4 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26  2  1  0
  2 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 14 35  1  0
 23 36  1  0
 32 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514742

   ---

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: 579.53

Molecular Weight (Monoisotopic): 579.1087

AlogP: 5.85

#Rotatable Bonds: 8

Polar Surface Area: 115.85

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.36

CX Basic pKa: 5.83

CX LogP: 2.96

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.30

References

1. Nan X, Jiang YF, Li HJ, Wang JH, Wu YC..  (2019)  Design, synthesis and evaluation of sulfonylurea-containing 4-phenoxyquinolines as highly selective c-Met kinase inhibitors.,  27  (13): [PMID:31079967] [10.1016/j.bmc.2019.05.007]

Source

Source(1):

• Scientific Literature