N-(1-Cyanoethyl)-N-(2,2-diphenylethyl)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

ID: ALA4878445

PubChem CID: 164628323

Max Phase: Preclinical

Molecular Formula: C25H25N3O2

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)C#N)cn(C)c1=O

Standard InChI:  InChI=1S/C25H25N3O2/c1-18-14-22(16-27(3)24(18)29)25(30)28(19(2)15-26)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14,16,19,23H,17H2,1-3H3

Standard InChI Key:  HGEYBNIOHKEYAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.2335  -11.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9416  -12.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6512  -11.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6484  -10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9398  -10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5269  -10.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9373   -9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3596  -12.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3609  -12.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0666  -11.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7744  -12.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0182  -12.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8161  -13.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4663  -13.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6688  -13.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1172  -13.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3630  -14.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1655  -14.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7137  -14.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0589  -13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8559  -14.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4088  -13.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1590  -12.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3626  -12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5255  -12.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0657  -10.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7729  -10.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3575  -10.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4748  -10.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 14  1  0
  2 26  1  0
 11 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878445

   ---

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: 399.49

Molecular Weight (Monoisotopic): 399.1947

AlogP: 3.88

#Rotatable Bonds: 6

Polar Surface Area: 66.10

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.82

References

1. Rianjongdee F, Atkinson SJ, Chung CW, Grandi P, Gray JRJ, Kaushansky LJ, Medeiros P, Messenger C, Phillipou A, Preston A, Prinjha RK, Rioja I, Satz AL, Taylor S, Wall ID, Watson RJ, Yao G, Demont EH..  (2021)  Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.,  64  (15.0): [PMID:34251219] [10.1021/acs.jmedchem.1c00412]

Source

Source(1):

• Scientific Literature