N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(2,6-dichlorophenyl)ureido)-2-methyl benzamide

ID: ALA1684803

PubChem CID: 53318346

Max Phase: Preclinical

Molecular Formula: C26H24Cl2N6O3

Molecular Weight: 539.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4c(Cl)cccc4Cl)ccc3C)c2N)cc1

Standard InChI:  InChI=1S/C26H24Cl2N6O3/c1-15-6-9-17(31-26(36)33-23-20(27)4-3-5-21(23)28)12-19(15)25(35)32-22-13-30-34(24(22)29)14-16-7-10-18(37-2)11-8-16/h3-13H,14,29H2,1-2H3,(H,32,35)(H2,31,33,36)

Standard InChI Key:  NSUZTBGRKOIXOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1684803

   N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)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: 539.42

Molecular Weight (Monoisotopic): 538.1287

AlogP: 6.03

#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: 10.28

CX Basic pKa: 2.69

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.86

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