N-methyl-N-(1-(2-(pyridin-2-ylamino)benzoyl)piperidin-4-yl)-2-trifluoromethyl-4-fluoro-benzamide

ID: ALA4648312

PubChem CID: 156021186

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)c2ccccc2Nc2ccccn2)CC1

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

Standard InChI Key:  YFCWIJGVXYFKAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.4082  -13.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8222  -13.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4078  -12.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5793  -12.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1733  -13.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1716  -14.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8233  -14.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4071  -15.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6504  -14.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0576  -15.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8812  -15.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3012  -14.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8875  -13.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0576  -13.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1283  -14.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3637  -15.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8780  -16.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2904  -17.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1218  -17.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5327  -16.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3487  -14.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9380  -13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1159  -13.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7055  -14.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1233  -15.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9442  -15.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8773  -18.0275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3556  -16.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7674  -17.3145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7669  -15.8891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1749  -16.6004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
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 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648312

   ---

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: 5.36

CX LogP: 5.52

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.80

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