2-(4-(3-amino-1H-indazol-6-yl)-1H-pyrazol-1-yl)-N-(4-chloro-3-(trifluoromethyl)phenyl)acetamide

ID: ALA4879197

PubChem CID: 163215257

Max Phase: Preclinical

Molecular Formula: C19H14ClF3N6O

Molecular Weight: 434.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccc12

Standard InChI:  InChI=1S/C19H14ClF3N6O/c20-15-4-2-12(6-14(15)19(21,22)23)26-17(30)9-29-8-11(7-25-29)10-1-3-13-16(5-10)27-28-18(13)24/h1-8H,9H2,(H,26,30)(H3,24,27,28)

Standard InChI Key:  QUANGRPSSRBAFD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.4067  -16.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1163  -16.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1135  -15.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4049  -14.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986  -16.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998  -15.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9237  -15.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427  -15.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217  -16.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6680  -17.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8197  -14.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5652  -15.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097  -14.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6985  -13.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8998  -14.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9228  -14.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2580  -15.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0710  -15.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801  -16.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4062  -16.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249  -16.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2595  -17.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0733  -17.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5515  -17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2143  -16.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7813  -18.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9683  -18.2311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1161  -19.0592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1957  -18.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4095  -18.4788    0.0000 Cl  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
 23 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879197

   ---

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: 434.81

Molecular Weight (Monoisotopic): 434.0870

AlogP: 4.32

#Rotatable Bonds: 4

Polar Surface Area: 101.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.06

CX Basic pKa: 3.45

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -2.06

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