N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-4-(3-(4-(trifluoromethyl)pyrimidin-2-yl)ureido)benzamide

ID: ALA1684817

PubChem CID: 53324962

Max Phase: Preclinical

Molecular Formula: C25H23F3N8O3

Molecular Weight: 540.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4nccc(C(F)(F)F)n4)cc3C)c2N)cc1

Standard InChI:  InChI=1S/C25H23F3N8O3/c1-14-11-16(32-24(38)35-23-30-10-9-20(34-23)25(26,27)28)5-8-18(14)22(37)33-19-12-31-36(21(19)29)13-15-3-6-17(39-2)7-4-15/h3-12H,13,29H2,1-2H3,(H,33,37)(H2,30,32,34,35,38)

Standard InChI Key:  XTKCXDSRAGBORX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.7956   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1684817

   N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 540.51

Molecular Weight (Monoisotopic): 540.1845

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 149.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.36

CX Basic pKa: 2.69

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.91

References

1. Kim MH, Kim M, Yu H, Kim H, Yoo KH, Sim T, Hah JM..  (2011)  Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells.,  19  (6): [PMID:21353571] [10.1016/j.bmc.2011.01.067]

Source

Source(1):

• Scientific Literature