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

ID: ALA4877128

PubChem CID: 164629152

Max Phase: Preclinical

Molecular Formula: C27H23F3N4O2

Molecular Weight: 492.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cc2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C27H23F3N4O2/c1-15-2-10-20(14-22(15)27(28,29)30)31-24(35)12-16-3-5-17(6-4-16)19-9-11-21-23(13-19)33-34-25(21)32-26(36)18-7-8-18/h2-6,9-11,13-14,18H,7-8,12H2,1H3,(H,31,35)(H2,32,33,34,36)

Standard InChI Key:  CTAVSLQHBNDMQA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.9530   -6.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6626   -5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6598   -4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7602   -7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5065   -8.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598   -7.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1800   -3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8836   -3.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1881   -4.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8999   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9030   -5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6139   -6.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3185   -5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6217   -6.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9179   -7.3182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  2  0
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 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877128

   ---

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: 492.50

Molecular Weight (Monoisotopic): 492.1773

AlogP: 6.09

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.09

CX Basic pKa: 0.74

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.55

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