N-(2,2-Diphenylethyl)-1,5-dimethyl-N-(1-(methylcarbamoyl)-cydopropyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

ID: ALA4876836

PubChem CID: 164626832

Max Phase: Preclinical

Molecular Formula: C27H29N3O3

Molecular Weight: 443.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)C1(N(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(C)c(=O)n(C)c2)CC1

Standard InChI:  InChI=1S/C27H29N3O3/c1-19-16-22(17-29(3)24(19)31)25(32)30(27(14-15-27)26(33)28-2)18-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-17,23H,14-15,18H2,1-3H3,(H,28,33)

Standard InChI Key:  OBHHSNZVHWXTCK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.4606  -18.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0556  -17.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6320  -18.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309  -19.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389  -19.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0486  -19.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0458  -18.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371  -17.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242  -17.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3347  -17.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7569  -19.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7582  -20.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4640  -19.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1718  -19.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1698  -17.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1685  -17.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8781  -18.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5852  -17.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4156  -20.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2135  -20.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8637  -20.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0662  -20.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5145  -21.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7603  -22.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5629  -22.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111  -21.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4563  -21.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2533  -21.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8061  -20.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5564  -20.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7599  -19.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229  -19.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  4 10  2  0
  9 11  1  0
  7 12  1  0
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 14  2  1  0
  2 16  1  0
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 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 21  1  0
  5 33  1  0
  1  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876836

   ---

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: 443.55

Molecular Weight (Monoisotopic): 443.2209

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 71.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.10

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -0.54

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