1-(2-(2,6-dioxopiperazin-1-yl)propyl)piperazine-2,6-dione

ID: ALA4087430

PubChem CID: 22368087

Max Phase: Preclinical

Molecular Formula: C11H16N4O4

Molecular Weight: 268.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CN1C(=O)CNCC1=O)N1C(=O)CNCC1=O

Standard InChI:  InChI=1S/C11H16N4O4/c1-7(15-10(18)4-13-5-11(15)19)6-14-8(16)2-12-3-9(14)17/h7,12-13H,2-6H2,1H3

Standard InChI Key:  OHTAHPUATLWIOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7364   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -3.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -4.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -4.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -4.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -4.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -4.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -4.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -5.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  2  0
 16 18  2  0
  9 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4087430

   1-[2-(2,6-Dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.27

Molecular Weight (Monoisotopic): 268.1172

AlogP: -2.71

#Rotatable Bonds: 3

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: -2.97

CX LogD: -2.97

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -0.43

References

1. Kumar A, Banerjee S, Roy P, Sondhi SM, Sharma A..  (2017)  Solvent free, catalyst free, microwave or grinding assisted synthesis of bis-cyclic imide derivatives and their evaluation for anticancer activity.,  27  (3): [PMID:28011220] [10.1016/j.bmcl.2016.12.031]

Source

Source(1):

• Scientific Literature