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SID49666160

ID: ALA1372202

Cas Number: 478249-64-8

PubChem CID: 1489243

Max Phase: Preclinical

Molecular Formula: C13H11F3N2O

Molecular Weight: 268.24

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1

Standard InChI:  InChI=1S/C13H11F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-18-12(19)11-5-2-6-17-11/h1-7,17H,8H2,(H,18,19)

Standard InChI Key:  YRBRQMOTEHVYKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.1754   -1.2542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.1273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.5562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4 13  2  0
  5 13  1  0
  5 14  1  0
  6 12  1  0
  6 18  1  0
  7  8  1  0
  7 10  1  0
  7 11  2  0
  9 10  2  0
  9 14  1  0
  9 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  2  0
 15 16  2  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

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: 268.24Molecular Weight (Monoisotopic): 268.0823AlogP: 2.96#Rotatable Bonds: 3
Polar Surface Area: 44.89Molecular Species: NEUTRALHBA: 1HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.65CX LogD: 2.65
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.88Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):