1-Methyl-N-(6-(1-(2-((4-methyl-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)-1H-pyrazol-4-yl)-1H-indazol-3-yl)-1H-pyrazole-4-carboxamide

ID: ALA4878552

PubChem CID: 163215261

Max Phase: Preclinical

Molecular Formula: C25H21F3N8O2

Molecular Weight: 522.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cnn(C)c5)n[nH]c4c3)cn2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C25H21F3N8O2/c1-14-3-5-18(8-20(14)25(26,27)28)31-22(37)13-36-12-16(9-30-36)15-4-6-19-21(7-15)33-34-23(19)32-24(38)17-10-29-35(2)11-17/h3-12H,13H2,1-2H3,(H,31,37)(H2,32,33,34,38)

Standard InChI Key:  FBUQAQFCVKLDNZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878552

   ---

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: 522.49

Molecular Weight (Monoisotopic): 522.1740

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.94

CX Basic pKa: 2.10

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -2.21

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