SID49727505

ID: ALA1598940

PubChem CID: 1164937

Max Phase: Preclinical

Molecular Formula: C23H20FN3O4S

Molecular Weight: 453.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3F)cc2c1

Standard InChI:  InChI=1S/C23H20FN3O4S/c1-31-19-8-9-21-17(12-19)11-18(23(28)26-21)15-27(14-16-5-4-10-25-13-16)32(29,30)22-7-3-2-6-20(22)24/h2-13H,14-15H2,1H3,(H,26,28)

Standard InChI Key:  GFRLXBVQWZFFFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.2804    0.8218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -0.8282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    0.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    3.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 10  1  0
  2 16  1  0
  5 15  1  0
  6 23  1  0
  6 32  1  0
  7 12  1  0
  7 18  1  0
  8 14  1  0
  8 15  2  0
  9 28  2  0
  9 31  1  0
 10 16  1  0
 10 19  2  0
 11 12  1  0
 11 15  1  0
 11 17  2  0
 13 14  1  0
 13 17  1  0
 13 20  2  0
 14 22  2  0
 16 24  2  0
 18 21  1  0
 19 25  1  0
 20 23  1  0
 21 28  1  0
 21 29  2  0
 22 26  1  0
 23 26  2  0
 24 27  1  0
 25 27  2  0
 29 30  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598940

   2-Fluoro-N-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-pyridin-3-ylmethyl-benzenesulfonamide

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: 453.50

Molecular Weight (Monoisotopic): 453.1159

AlogP: 3.87

#Rotatable Bonds: 7

Polar Surface Area: 92.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: 4.81

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays