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SID24789196

ID: ALA1443862

PubChem CID: 1308800

Max Phase: Preclinical

Molecular Formula: C20H19N3O6

Molecular Weight: 397.39

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C20H19N3O6/c24-19(21-15-3-6-17-18(11-15)29-12-28-17)13-7-9-22(10-8-13)20(25)14-1-4-16(5-2-14)23(26)27/h1-6,11,13H,7-10,12H2,(H,21,24)

Standard InChI Key:  VCSTWVHUSOEEKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -7.0421    3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -2.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5270    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 24  1  0
  2 11  1  0
  2 24  1  0
  3 14  2  0
  4 17  2  0
  5  9  1  0
  6  9  2  0
  7 14  1  0
  7 20  1  0
  7 21  1  0
  8 12  1  0
  8 17  1  0
  9 27  1  0
 10 11  1  0
 10 13  2  0
 11 18  2  0
 12 13  1  0
 12 19  2  0
 14 16  1  0
 15 17  1  0
 15 22  1  0
 15 23  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
M  CHG  2   5  -1   9   1
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 397.39Molecular Weight (Monoisotopic): 397.1274AlogP: 2.81#Rotatable Bonds: 4
Polar Surface Area: 111.01Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.71CX Basic pKa: CX LogP: 2.34CX LogD: 2.34
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):