3-(4-methyl-1H-imidazol-1-yl)-N-(3-(3-p-tolyl-1H-pyrazol-5-yl)phenyl)-5-(trifluoromethyl)benzamide

ID: ALA4567137

PubChem CID: 155544690

Max Phase: Preclinical

Molecular Formula: C28H22F3N5O

Molecular Weight: 501.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C28H22F3N5O/c1-17-6-8-19(9-7-17)25-14-26(35-34-25)20-4-3-5-23(11-20)33-27(37)21-10-22(28(29,30)31)13-24(12-21)36-15-18(2)32-16-36/h3-16H,1-2H3,(H,33,37)(H,34,35)

Standard InChI Key:  FJTHHJHRDPNCHM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567137

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 501.51

Molecular Weight (Monoisotopic): 501.1776

AlogP: 6.82

#Rotatable Bonds: 5

Polar Surface Area: 75.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.61

CX Basic pKa: 5.91

CX LogP: 6.26

CX LogD: 6.24

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.93

References

1. Jung H, Kim J, Im D, Moon H, Hah JM..  (2019)  Design, synthesis, and in vitro evaluation of N-(3-(3-alkyl-1H-pyrazol-5-yl) phenyl)-aryl amide for selective RAF inhibition.,  29  (4): [PMID:30630714] [10.1016/j.bmcl.2019.01.003]

Source

Source(1):

• Scientific Literature