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SID26730667

ID: ALA1403731

PubChem CID: 2738655

Max Phase: Preclinical

Molecular Formula: C21H21N3O4

Molecular Weight: 379.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C21H21N3O4/c25-19(14-24-20(26)17-3-1-2-4-18(17)21(24)27)22-13-15-5-7-16(8-6-15)23-9-11-28-12-10-23/h1-8H,9-14H2,(H,22,25)

Standard InChI Key:  QFXGJUVCOUYRGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8369   -2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 11  2  0
  3 15  2  0
  4 27  1  0
  4 28  1  0
  5 10  1  0
  5 11  1  0
  5 14  1  0
  6 15  1  0
  6 20  1  0
  7 18  1  0
  7 25  1  0
  7 26  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
  9 11  1  0
  9 13  2  0
 12 16  1  0
 13 17  1  0
 14 15  1  0
 16 17  2  0
 18 21  2  0
 18 22  1  0
 19 20  1  0
 19 23  2  0
 19 24  1  0
 21 23  1  0
 22 24  2  0
 25 27  1  0
 26 28  1  0
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 379.42Molecular Weight (Monoisotopic): 379.1532AlogP: 1.44#Rotatable Bonds: 5
Polar Surface Area: 78.95Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.27CX LogP: 1.43CX LogD: 1.43
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.80Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):