N-(3-(1H-indazol-6-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide

ID: ALA4473495

PubChem CID: 155536159

Max Phase: Preclinical

Molecular Formula: C22H16F3N3O2

Molecular Weight: 411.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C22H16F3N3O2/c1-30-20-8-7-17(11-18(20)13-5-6-15-12-26-28-19(15)10-13)27-21(29)14-3-2-4-16(9-14)22(23,24)25/h2-12H,1H3,(H,26,28)(H,27,29)

Standard InChI Key:  JQYWBNMMSSKERC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.6509  -16.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481  -15.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394  -15.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512  -15.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607  -15.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664  -15.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638  -14.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496  -13.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468  -14.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332  -16.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299  -15.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523  -15.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750  -15.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577  -16.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755  -15.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818  -15.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8909  -15.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791  -14.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900  -16.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3055  -16.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3002  -15.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914  -15.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0076  -15.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490  -14.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8079  -15.3788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0267  -14.2203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364  -13.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311  -13.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 12  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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  3  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 25  1  0
 10 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4473495

   ---

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: 411.38

Molecular Weight (Monoisotopic): 411.1195

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 1.65

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.66

References

1. Wang Q, Dai Y, Ji Y, Shi H, Guo Z, Chen D, Chen Y, Peng X, Gao Y, Wang X, Chen L, Jiang Y, Geng M, Shen J, Ai J, Xiong B..  (2019)  Discovery and optimization of a series of 3-substituted indazole derivatives as multi-target kinase inhibitors for the treatment of lung squamous cell carcinoma.,  163  [PMID:30572178] [10.1016/j.ejmech.2018.12.015]

Source

Source(1):

• Scientific Literature