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SID49649221

ID: ALA1311668

PubChem CID: 4582692

Max Phase: Preclinical

Molecular Formula: C16H18N4O5S

Molecular Weight: 378.41

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2

Standard InChI:  InChI=1S/C16H18N4O5S/c1-2-3-4-15(21)17-16-13-9-26(24,25)10-14(13)18-19(16)11-5-7-12(8-6-11)20(22)23/h5-8H,2-4,9-10H2,1H3,(H,17,21)

Standard InChI Key:  MYAVPCDQCUQADB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.1241    2.5806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    3.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -3.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1 14  1  0
  1 15  1  0
  4 19  2  0
  5 10  1  0
  6 10  2  0
  7  8  1  0
  7 13  1  0
  7 16  1  0
  8 12  2  0
  9 13  1  0
  9 19  1  0
 10 20  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   5  -1  10   1
M  END

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: 378.41Molecular Weight (Monoisotopic): 378.0998AlogP: 2.34#Rotatable Bonds: 6
Polar Surface Area: 124.20Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.47CX Basic pKa: 0.58CX LogP: 1.81CX LogD: 1.81
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.61Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

Source

Source(1):