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SID49827643

ID: ALA1310731

PubChem CID: 24819704

Max Phase: Preclinical

Molecular Formula: C21H21F3N4O5

Molecular Weight: 466.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1

Standard InChI:  InChI=1S/C21H21F3N4O5/c1-26(13-19(29)25-17-5-3-2-4-16(17)21(22,23)24)20(30)15-12-14(28(31)32)6-7-18(15)27-8-10-33-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,25,29)

Standard InChI Key:  ZMZCOCQXCJVVND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.6711   -2.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   -1.6696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.6696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    2.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3855   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3855    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 21  1  0
  3 21  1  0
  4 15  2  0
  5 32  1  0
  5 33  1  0
  6 23  2  0
  7 12  1  0
  8 12  2  0
  9 14  1  0
  9 25  1  0
  9 26  1  0
 10 15  1  0
 10 24  1  0
 10 31  1  0
 11 20  1  0
 11 23  1  0
 12 17  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 14 19  2  0
 16 17  1  0
 17 22  2  0
 18 20  1  0
 18 21  1  0
 18 27  2  0
 19 22  1  0
 20 28  2  0
 23 24  1  0
 25 32  1  0
 26 33  1  0
 27 29  1  0
 28 30  1  0
 29 30  2  0
M  CHG  2   7  -1  12   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
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: 466.42Molecular Weight (Monoisotopic): 466.1464AlogP: 3.16#Rotatable Bonds: 6
Polar Surface Area: 105.02Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.29CX Basic pKa: CX LogP: 2.89CX LogD: 2.89
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.52Np Likeness Score: -2.29

References

1. PubChem BioAssay data set, 

Source

Source(1):