N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(2,4-bis(trifluoromethyl)phenyl)ureido)-2-methylbenzamide

ID: ALA1684811

PubChem CID: 53318348

Max Phase: Preclinical

Molecular Formula: C28H24F6N6O3

Molecular Weight: 606.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3C)c2N)cc1

Standard InChI:  InChI=1S/C28H24F6N6O3/c1-15-3-7-18(37-26(42)39-22-10-6-17(27(29,30)31)11-21(22)28(32,33)34)12-20(15)25(41)38-23-13-36-40(24(23)35)14-16-4-8-19(43-2)9-5-16/h3-13H,14,35H2,1-2H3,(H,38,41)(H2,37,39,42)

Standard InChI Key:  LPBOXHLNBCDUEG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1684811

   N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[[2,4-bis(trifluoromethyl)phenyl]carbamoylamino]-2-methylbenzamide

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: 606.53

Molecular Weight (Monoisotopic): 606.1814

AlogP: 6.76

#Rotatable Bonds: 7

Polar Surface Area: 123.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.89

CX Basic pKa: 2.69

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.82

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