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SID14722529

ID: ALA1412229

PubChem CID: 3150980

Max Phase: Preclinical

Molecular Formula: C21H30N2O3S

Molecular Weight: 390.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1

Standard InChI:  InChI=1S/C21H30N2O3S/c1-17-9-11-20(12-10-17)27(25,26)23-15-5-8-19(16-23)21(24)22-14-13-18-6-3-2-4-7-18/h6,9-12,19H,2-5,7-8,13-16H2,1H3,(H,22,24)

Standard InChI Key:  VLERKMADMWCZMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.0321    2.9848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    2.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    2.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    2.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    0.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  4 13  2  0
  5  8  1  0
  5 10  1  0
  6 13  1  0
  6 19  1  0
  7 11  2  0
  7 12  1  0
  8  9  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 14 15  1  0
 16 18  2  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 27  1  0
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 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: 390.55Molecular Weight (Monoisotopic): 390.1977AlogP: 3.40#Rotatable Bonds: 6
Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.26CX LogD: 3.26
Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

Source

Source(1):