tert-butyl 4-(3'-cyanobiphenylcarbonyl)piperazine-1-carboxylate

ID: ALA4646708

PubChem CID: 156020986

Max Phase: Preclinical

Molecular Formula: C23H25N3O3

Molecular Weight: 391.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cccc(C#N)c3)cc2)CC1

Standard InChI:  InChI=1S/C23H25N3O3/c1-23(2,3)29-22(28)26-13-11-25(12-14-26)21(27)19-9-7-18(8-10-19)20-6-4-5-17(15-20)16-24/h4-10,15H,11-14H2,1-3H3

Standard InChI Key:  VBHLVMNPLRCXQJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.7343  -12.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4492  -12.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1656  -12.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1627  -11.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4474  -11.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0215  -12.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3070  -12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5928  -12.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5917  -13.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3108  -14.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0222  -13.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3174  -14.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3197  -15.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8757  -11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8725  -10.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5916  -11.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5948  -12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3046  -11.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0205  -11.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0237  -12.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.7396  -12.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3107  -12.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7428  -13.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4526  -12.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1685  -12.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8815  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1717  -13.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8784  -13.2414    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
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
 13 14  3  0
 11 13  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 18 23  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4646708

   ---

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: 391.47

Molecular Weight (Monoisotopic): 391.1896

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 73.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.36

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

Source

Source(1):

• Scientific Literature