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

ID: ALA5272444

Max Phase: Preclinical

Molecular Formula: C27H22F3N7O2

Molecular Weight: 533.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C27H22F3N7O2/c1-15-2-8-20(11-22(15)27(28,29)30)33-24(38)14-37-13-18(12-32-37)17-5-9-21-23(10-17)35-36-25(21)34-26(39)16-3-6-19(31)7-4-16/h2-13H,14,31H2,1H3,(H,33,38)(H2,34,35,36,39)

Standard InChI Key:  YNLPHKBRICRKCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5272444

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 533.51

Molecular Weight (Monoisotopic): 533.1787

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 130.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.97

CX Basic pKa: 2.85

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.84

References

1. Wang XR, Wang S, Mu HX, Xu KY, Wang XT, Shi JT, Cui QH, Zhang LW, Chen SW..  (2022)  Discovery of novel VEGFR-2-PROTAC degraders based on the localization of lysine residues via recruiting VHL for the treatment of gastric cancer.,  244  [PMID:36242985] [10.1016/j.ejmech.2022.114821]

Source

Source(1):

• Scientific Literature