N1-(4-((7-(3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propoxy)-6-methoxyquinolin-4-yl)oxy)-3,5-difluorophenyl)-N3-(2-(2,6-difluorophenyl)-4-oxothiazolidin-3-yl)urea

ID: ALA4483794

PubChem CID: 155540587

Max Phase: Preclinical

Molecular Formula: C36H31F4N5O5S2

Molecular Weight: 753.80

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCc2sccc2C1

Standard InChI: InChI=1S/C36H31F4N5O5S2/c1-48-29-16-22-27(17-30(29)49-12-3-10-44-11-7-31-20(18-44)8-13-51-31)41-9-6-28(22)50-34-25(39)14-21(15-26(34)40)42-36(47)43-45-32(46)19-52-35(45)33-23(37)4-2-5-24(33)38/h2,4-6,8-9,13-17,35H,3,7,10-12,18-19H2,1H3,(H2,42,43,47)

Standard InChI Key: IURZZBQXPDSPSS-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 52 58  0  0  0  0  0  0  0  0999 V2000
   42.9306   -4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7478   -4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0022   -3.5040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.3392   -3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6805   -3.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7845   -6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4922   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1999   -6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9077   -7.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6154   -6.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3219   -7.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3168   -5.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6125   -5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9033   -5.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1971   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0295   -5.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0269   -6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7308   -7.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4376   -6.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4363   -5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7319   -5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7309   -4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4381   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1435   -4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8502   -4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8497   -3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1365   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4327   -3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5563   -3.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2651   -3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9717   -3.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2671   -4.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4494   -4.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3380   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0477   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0468   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3380   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6285   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6329   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9276   -2.2161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.7548   -2.2088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7226   -3.1104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.1423   -5.5553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.0768   -7.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3754   -6.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3732   -8.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0850   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6656   -7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6688   -7.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8884   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4029   -7.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8832   -8.2424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
 12 13  2  0
 13 10  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31  5  1  0
  1 33  2  0
  4 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 35 41  1  0
 28 42  1  0
 24 43  1  0
  6 44  1  0
 44 45  1  0
 44 47  1  0
 45 49  1  0
 48 46  1  0
 46 47  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 48  1  0
M  END

Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 753.80	Molecular Weight (Monoisotopic): 753.1703	AlogP: 7.79	#Rotatable Bonds: 11
Polar Surface Area: 105.26	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.17	CX Basic pKa: 7.76	CX LogP: 6.29	CX LogD: 5.76
Aromatic Rings: 5	Heavy Atoms: 52	QED Weighted: 0.10	Np Likeness Score: -1.24

References

1. Qi B, Yang Y, Gong G, He H, Yue X, Xu X, Hu Y, Li J, Chen T, Wan X, Zhang A, Zhou G.. (2019) Discovery of N¹-(4-((7-(3-(4-ethylpiperazin-1-yl)propoxy)-6-methoxyquinolin-4-yl)oxy)-3,5-difluorophenyl)-N³-(2-(2,6-difluorophenyl)-4-oxothiazolidin-3-yl)urea as a multi-tyrosine kinase inhibitor for drug-sensitive and drug-resistant cancers treatment., 163 [PMID:30503936] [10.1016/j.ejmech.2018.11.057]

N1-(4-((7-(3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propoxy)-6-methoxyquinolin-4-yl)oxy)-3,5-difluorophenyl)-N3-(2-(2,6-difluorophenyl)-4-oxothiazolidin-3-yl)urea

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source