N-methyl-N-(1-(2-(phenylamino)nicotinoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4649551

PubChem CID: 156021963

Max Phase: Preclinical

Molecular Formula: C26H24F4N4O2

Molecular Weight: 500.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2cccnc2Nc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H24F4N4O2/c1-33(24(35)20-10-9-17(27)16-22(20)26(28,29)30)19-11-14-34(15-12-19)25(36)21-8-5-13-31-23(21)32-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,31,32)

Standard InChI Key:  QDSKINKQTZSEKY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.3825  -21.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2063  -21.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6195  -20.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2059  -19.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3788  -19.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9735  -20.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1479  -20.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7350  -19.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1447  -18.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7325  -18.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9101  -18.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5017  -18.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9162  -19.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9719  -21.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3828  -22.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9704  -23.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3778  -23.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6162  -24.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1988  -25.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6112  -26.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1906  -26.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6022  -27.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4288  -27.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8419  -26.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4320  -26.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8379  -28.1719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3650  -26.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9583  -26.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9501  -27.4440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5361  -26.7308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3732  -25.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4418  -24.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1504  -21.7315    0.0000 O   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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  5  6  2  0
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  1 14  1  0
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 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 22 34  2  0
 21 35  1  0
 14 36  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4649551

   ---

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: 500.50

Molecular Weight (Monoisotopic): 500.1835

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.75

References

1. Ji D, Zhang W, Xu Y, Zhang JJ..  (2020)  Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors.,  28  (6): [PMID:32063403] [10.1016/j.bmc.2020.115354]

Source

Source(1):

• Scientific Literature