N-(6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)-1H-indazol-3-yl)cyclopropanecarboxamide

ID: ALA4874268

PubChem CID: 164628441

Max Phase: Preclinical

Molecular Formula: C23H20F3N7O2

Molecular Weight: 483.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)nn2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C23H20F3N7O2/c1-12-2-6-15(9-17(12)23(24,25)26)27-20(34)11-33-10-19(30-32-33)14-5-7-16-18(8-14)29-31-21(16)28-22(35)13-3-4-13/h2,5-10,13H,3-4,11H2,1H3,(H,27,34)(H2,28,29,31,35)

Standard InChI Key:  ULYAZMWFIQWLFU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   36.4803   -7.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900   -7.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1871   -6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4785   -6.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7723   -7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7735   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9973   -6.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5163   -6.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   -7.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7416   -8.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8933   -6.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6389   -6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1834   -5.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7721   -5.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9735   -5.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9964   -5.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3316   -6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1446   -6.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8538   -7.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4798   -7.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9985   -8.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3331   -8.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1469   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6251   -8.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2879   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8549   -9.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0419   -9.3864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.1898  -10.2146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2694  -10.0457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2876   -8.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0339   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0871   -8.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4831   -9.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4279  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2047  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 34 31  1  0
 35 34  1  0
 31 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874268

   ---

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: 483.45

Molecular Weight (Monoisotopic): 483.1631

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: 0.76

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -2.13

References

1. Wang XR, Wang S, Li WB, Xu KY, Qiao XP, Jing XL, Wang ZX, Yang CJ, Chen SW..  (2021)  Design, synthesis and biological evaluation of novel 2-(4-(1H-indazol-6-yl)-1H-pyrazol-1-yl)acetamide derivatives as potent VEGFR-2 inhibitors.,  213  [PMID:33493829] [10.1016/j.ejmech.2021.113192]

Source

Source(1):

• Scientific Literature