SID3717983

ID: ALA3211526

PubChem CID: 9554688

Max Phase: Preclinical

Molecular Formula: C13H14F6N2O4

Molecular Weight: 376.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(/N=C/N(C)C)o1

Standard InChI:  InChI=1S/C13H14F6N2O4/c1-4-24-10(22)8-5-7(9(25-8)20-6-21(2)3)11(23,12(14,15)16)13(17,18)19/h5-6,23H,4H2,1-3H3/b20-6+

Standard InChI Key:  RZVDMLQGGBKGMD-CGOBSMCZSA-N

Molfile:  

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.0927    2.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    3.4988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    3.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -1.8136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    5.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
  4 16  1  0
  5 16  1  0
  6 16  1  0
  7 13  1  0
  8 17  1  0
  8 19  1  0
  9 20  1  0
  9 22  1  0
 10 20  2  0
 11 17  1  0
 11 21  2  0
 12 21  1  0
 12 23  1  0
 12 24  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211526

   ethyl 5-[(E)-dimethylaminomethylideneamino]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.25

Molecular Weight (Monoisotopic): 376.0858

AlogP: 2.99

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.92

CX Basic pKa: 6.04

CX LogP: 1.75

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -0.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays