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SID24795408

ID: ALA1321149

Cas Number: 5367-48-6

PubChem CID: 2948810

Max Phase: Preclinical

Molecular Formula: C12H15N3O4

Molecular Weight: 265.27

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H15N3O4/c1-9(16)13-10-2-3-11(12(8-10)15(17)18)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H,13,16)

Standard InChI Key:  VUEVDSOEGUHZPY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.6629   -0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -2.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    3.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -1.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    2.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  2  0
  3 16  1  0
  3 17  1  0
  4 18  2  0
  5  8  1  0
  5 14  1  0
  5 15  1  0
  6  9  1  0
  7 11  1  0
  7 18  1  0
  8  9  1  0
  8 12  2  0
  9 10  2  0
 10 11  1  0
 11 13  2  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
M  CHG  2   1  -1   6   1
M  END

Alternative Forms

Associated Targets(Human)

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 265.27Molecular Weight (Monoisotopic): 265.1063AlogP: 1.39#Rotatable Bonds: 3
Polar Surface Area: 84.71Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.04CX LogD: 1.04
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.66Np Likeness Score: -2.22

References

1. PubChem BioAssay data set, 

Source

Source(1):