N-(4-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-ylcarbamoyl)-3-methylphenyl)-2-(pyridin-4-yl)thiazole-4-carboxamide

ID: ALA1684795

PubChem CID: 53319686

Max Phase: Preclinical

Molecular Formula: C28H25N7O3S

Molecular Weight: 539.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ncc(-c5ccncc5)s4)ccc3C)c2N)cc1

Standard InChI:  InChI=1S/C28H25N7O3S/c1-17-3-6-20(33-27(37)28-31-15-24(39-28)19-9-11-30-12-10-19)13-22(17)26(36)34-23-14-32-35(25(23)29)16-18-4-7-21(38-2)8-5-18/h3-15H,16,29H2,1-2H3,(H,33,37)(H,34,36)

Standard InChI Key:  NPKQHQLGXKGLBK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1684795

   N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide

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: 539.62

Molecular Weight (Monoisotopic): 539.1740

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 137.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: 3.81

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.61

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