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SID49641972

ID: ALA356136

Max Phase: Preclinical

Molecular Formula: C19H20FNO

Molecular Weight: 297.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C19H20FNO/c20-18-8-6-16(7-9-18)19(22)17-10-12-21(13-11-17)14-15-4-2-1-3-5-15/h1-9,17H,10-14H2

Standard InChI Key:  QQJOPKBZXNOJRJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.6563    3.2437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  1  0
 22 10  1  0
M  END

Alternative Forms

  1. Parent:

    ALA356136

    ---

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
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 297.37Molecular Weight (Monoisotopic): 297.1529AlogP: 3.92#Rotatable Bonds: 4
Polar Surface Area: 20.31Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.14CX LogP: 3.88CX LogD: 3.08
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.80Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):