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SID7977028

ID: ALA1385098

Cas Number: 314042-79-0

PubChem CID: 1953555

Max Phase: Preclinical

Molecular Formula: C16H24N2O4S

Molecular Weight: 340.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCOCC2)cc1

Standard InChI:  InChI=1S/C16H24N2O4S/c1-14-5-7-15(8-6-14)23(20,21)17(2)9-3-4-16(19)18-10-12-22-13-11-18/h5-8H,3-4,9-13H2,1-2H3

Standard InChI Key:  FXOUIJHBHYXVRZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.8914   -2.9320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -3.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -4.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -3.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -2.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  8  1  0
  4 15  2  0
  5 21  1  0
  5 22  1  0
  6 11  1  0
  6 16  1  0
  7 15  1  0
  7 19  1  0
  7 20  1  0
  8  9  2  0
  8 10  1  0
  9 13  1  0
 10 14  2  0
 11 17  1  0
 12 13  2  0
 12 14  1  0
 12 23  1  0
 15 18  1  0
 17 18  1  0
 19 21  1  0
 20 22  1  0
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: 340.45Molecular Weight (Monoisotopic): 340.1457AlogP: 1.25#Rotatable Bonds: 6
Polar Surface Area: 66.92Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 0.97CX LogD: 0.97
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.78Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):