2-(4-(3-amino-1H-indazol-6-yl)-1H-pyrazol-1-yl)-N-(2-fluoro-5-(trifluoromethyl)phenyl)acetamide

ID: ALA4873983

PubChem CID: 164627836

Max Phase: Preclinical

Molecular Formula: C19H14F4N6O

Molecular Weight: 418.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4cccc(C(F)(F)F)c4F)c3)ccc12

Standard InChI:  InChI=1S/C19H14F4N6O/c20-17-13(19(21,22)23)2-1-3-14(17)26-16(30)9-29-8-11(7-25-29)10-4-5-12-15(6-10)27-28-18(12)24/h1-8H,9H2,(H,26,30)(H3,24,27,28)

Standard InChI Key:  YUVRCHGTDBUDKC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.4446  -24.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360  -24.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297  -25.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310  -24.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548  -24.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738  -25.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528  -25.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991  -26.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508  -24.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963  -24.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409  -23.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296  -23.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309  -23.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539  -23.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891  -24.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021  -24.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112  -25.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373  -25.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560  -26.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906  -26.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044  -27.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826  -26.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5454  -25.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1124  -27.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994  -27.5462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472  -28.3744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269  -28.2055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432  -26.1370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0
 26 29  1  0
 21 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873983

   ---

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: 418.35

Molecular Weight (Monoisotopic): 418.1165

AlogP: 3.81

#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: 11.32

CX Basic pKa: 3.45

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.92

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