SID103158641

ID: ALA2005684

PubChem CID: 49792096

Max Phase: Preclinical

Molecular Formula: C23H18F2N2O4

Molecular Weight: 424.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C(=O)NCc2ccc(F)c(F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1

Standard InChI:  InChI=1S/C23H18F2N2O4/c1-23(22(28)27-11-13-2-4-17(24)18(25)8-13)10-16-15(6-7-26-21(16)31-23)14-3-5-19-20(9-14)30-12-29-19/h2-9H,10-12H2,1H3,(H,27,28)

Standard InChI Key:  WDZVDVWNJZVVRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.1430   -6.0463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -5.2063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -2.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -0.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0
  2 30  1  0
  3  9  1  0
  3 11  1  0
  4 15  2  0
  5 18  1  0
  5 25  1  0
  6 21  1  0
  6 25  1  0
  7 11  1  0
  7 20  2  0
  8 15  1  0
  8 24  1  0
  9 13  1  0
  9 15  1  0
  9 19  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 16  2  0
 14 17  1  0
 14 22  2  0
 16 20  1  0
 17 18  2  0
 18 21  1  0
 21 23  2  0
 22 23  1  0
 24 26  1  0
 26 27  1  0
 26 29  2  0
 27 28  2  0
 28 30  1  0
 29 31  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005684

   4-(1,3-benzodioxol-5-yl)-N-[(3,4-difluorophenyl)methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

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: 424.40

Molecular Weight (Monoisotopic): 424.1235

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: 2.70

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays