N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-4-(3-(4-chlorophenyl)ureido)-2-methylbenzamide

ID: ALA1684808

PubChem CID: 53317061

Max Phase: Preclinical

Molecular Formula: C26H25ClN6O3

Molecular Weight: 504.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C)c2N)cc1

Standard InChI:  InChI=1S/C26H25ClN6O3/c1-16-13-20(31-26(35)30-19-7-5-18(27)6-8-19)9-12-22(16)25(34)32-23-14-29-33(24(23)28)15-17-3-10-21(36-2)11-4-17/h3-14H,15,28H2,1-2H3,(H,32,34)(H2,30,31,35)

Standard InChI Key:  AACWFAGQTUUBNQ-UHFFFAOYSA-N

Molfile:  

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   26.9805  -11.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7432  -11.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6290  -14.8079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1684808

   N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-chlorophenyl)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: 504.98

Molecular Weight (Monoisotopic): 504.1677

AlogP: 5.38

#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: 11.25

CX Basic pKa: 2.69

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.77

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