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SID24807796

ID: ALA1419344

PubChem CID: 5731886

Max Phase: Preclinical

Molecular Formula: C20H24N2O4S

Molecular Weight: 388.49

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NC(C)(C)C)cc1OC

Standard InChI:  InChI=1S/C20H24N2O4S/c1-20(2,3)22-19(24)15(12-14-7-6-10-27-14)21-18(23)13-8-9-16(25-4)17(11-13)26-5/h6-12H,1-5H3,(H,21,23)(H,22,24)/b15-12+

Standard InChI Key:  XAKLDGGYOZPWRK-NTCAYCPXSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.1423   -1.5218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    4.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -1.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 21  1  0
  2 11  1  0
  2 26  1  0
  3 12  1  0
  3 27  1  0
  4 10  2  0
  5 14  2  0
  6  9  1  0
  6 10  1  0
  7 14  1  0
  7 19  1  0
  8 10  1  0
  8 13  1  0
  8 15  2  0
  9 14  1  0
  9 16  2  0
 11 12  1  0
 11 13  2  0
 12 17  2  0
 15 17  1  0
 16 18  1  0
 18 20  2  0
 19 23  1  0
 19 24  1  0
 19 25  1  0
 20 22  1  0
 21 22  2  0
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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: 388.49Molecular Weight (Monoisotopic): 388.1457AlogP: 3.45#Rotatable Bonds: 6
Polar Surface Area: 76.66Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.94CX Basic pKa: CX LogP: 2.72CX LogD: 2.72
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.74Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):