N-(3-(3-isopropyl-1H-pyrazol-5-yl)phenyl)-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

ID: ALA4568629

PubChem CID: 155560669

Max Phase: Preclinical

Molecular Formula: C25H28F3N5O

Molecular Weight: 471.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(-c2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)[nH]n1

Standard InChI:  InChI=1S/C25H28F3N5O/c1-16(2)22-15-23(31-30-22)17-5-4-6-20(12-17)29-24(34)18-11-19(25(26,27)28)14-21(13-18)33-9-7-32(3)8-10-33/h4-6,11-16H,7-10H2,1-3H3,(H,29,34)(H,30,31)

Standard InChI Key:  LBPACMVSPCBJSN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.3434   -9.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -9.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -9.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -8.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3445  -10.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526  -10.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -9.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197  -11.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2932   -9.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851   -9.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004   -9.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -9.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002   -9.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324   -8.5323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931  -11.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840  -12.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830  -13.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893  -13.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984  -13.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3011  -12.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871  -14.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  6  1  1  0
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  9 10  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 18  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 24  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 28  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568629

   ---

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: 471.53

Molecular Weight (Monoisotopic): 471.2246

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 64.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.60

CX LogP: 5.14

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.90

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