N-(3-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-ylcarbamoyl)-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)-1Hpyrazole-4-carboxamide

ID: ALA1684787

PubChem CID: 53319684

Max Phase: Preclinical

Molecular Formula: C30H26F3N7O3

Molecular Weight: 589.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3C)c2N)cc1

Standard InChI:  InChI=1S/C30H26F3N7O3/c1-18-14-20(37-29(42)24-15-36-40(26(24)30(31,32)33)21-6-4-3-5-7-21)10-13-23(18)28(41)38-25-16-35-39(27(25)34)17-19-8-11-22(43-2)12-9-19/h3-16H,17,34H2,1-2H3,(H,37,42)(H,38,41)

Standard InChI Key:  YGMMDPHAVQWQMR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1684787

   N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-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: 589.58

Molecular Weight (Monoisotopic): 589.2049

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 129.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa: 2.69

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.81

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