5,7-diazaspiro[2.5]octane-4,6,8-trione

ID: ALA3781769

Cas Number: 6947-77-9

PubChem CID: 244867

Max Phase: Preclinical

Molecular Formula: C6H6N2O3

Molecular Weight: 154.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C2(CC2)C(=O)N1

Standard InChI:  InChI=1S/C6H6N2O3/c9-3-6(1-2-6)4(10)8-5(11)7-3/h1-2H2,(H2,7,8,9,10,11)

Standard InChI Key:  PQVZDTWRGIHYCU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    1.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3781769

   5,7-Diazaspiro[2.5]octane-4,6,8-trione

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: 154.12

Molecular Weight (Monoisotopic): 154.0378

AlogP: -0.87

#Rotatable Bonds: ┄

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.48

CX Basic pKa: ┄

CX LogP: -0.64

CX LogD: -0.89

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.45

Np Likeness Score: 0.29

References

1. Myrianthopoulos V, Cartron PF, Liutkevičiūtė Z, Klimašauskas S, Matulis D, Bronner C, Martinet N, Mikros E..  (2016)  Tandem virtual screening targeting the SRA domain of UHRF1 identifies a novel chemical tool modulating DNA methylation.,  114  [PMID:27049577] [10.1016/j.ejmech.2016.02.043]

Source

Source(1):

• Scientific Literature