tert-butyl 4-(4-(3,6-dioxocyclohexa-1,4-dienyl)benzoyl)-2-methylpiperazine-1-carboxylate

ID: ALA4642263

PubChem CID: 156016122

Max Phase: Preclinical

Molecular Formula: C23H26N2O5

Molecular Weight: 410.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CCN1C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C23H26N2O5/c1-15-14-24(11-12-25(15)22(29)30-23(2,3)4)21(28)17-7-5-16(6-8-17)19-13-18(26)9-10-20(19)27/h5-10,13,15H,11-12,14H2,1-4H3

Standard InChI Key:  GPWNHEUTIXYCFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.9959  -17.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9947  -18.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7059  -18.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4228  -18.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4199  -17.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7041  -17.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2830  -18.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5686  -18.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8554  -18.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8505  -19.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5649  -19.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2843  -19.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5712  -17.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5615  -20.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1333  -17.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1303  -16.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8498  -17.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8529  -18.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5632  -17.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5694  -18.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2828  -18.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2797  -17.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9993  -18.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0024  -19.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7127  -18.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4250  -18.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1384  -18.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4281  -19.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355  -19.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5725  -19.4919    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  1  0
  7 12  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  2  7  1  0
  8 13  2  0
 11 14  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 22  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 20 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4642263

   ---

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: 410.47

Molecular Weight (Monoisotopic): 410.1842

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 83.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -0.37

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