1-(3-(2,6-dioxopiperazin-1-yl)propyl)piperazine-2,6-dione

ID: ALA4065194

PubChem CID: 137632573

Max Phase: Preclinical

Molecular Formula: C11H16N4O4

Molecular Weight: 268.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CNCC(=O)N1CCCN1C(=O)CNCC1=O

Standard InChI:  InChI=1S/C11H16N4O4/c16-8-4-12-5-9(17)14(8)2-1-3-15-10(18)6-13-7-11(15)19/h12-13H,1-7H2

Standard InChI Key:  WRCQIEUAHHKKLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   32.8123  -20.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1029  -20.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0994  -21.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8037  -21.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5131  -21.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5183  -20.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8139  -19.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2187  -21.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2232  -20.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9313  -20.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6386  -20.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3467  -20.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3453  -21.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0493  -21.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7590  -21.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7602  -20.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0517  -20.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6369  -21.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0500  -19.3901    0.0000 O   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
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4065194

   ---

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: 4

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: -3.33

CX LogD: -3.33

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -0.54

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