SID87550889

ID: ALA3392465

PubChem CID: 44623913

Max Phase: Preclinical

Molecular Formula: C19H18N4O4S

Molecular Weight: 398.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NS(=O)(=O)c2cc3c(cc2-c2cn[nH]c2)NC(=O)CO3)cc1C

Standard InChI:  InChI=1S/C19H18N4O4S/c1-11-3-4-14(5-12(11)2)23-28(25,26)18-7-17-16(22-19(24)10-27-17)6-15(18)13-8-20-21-9-13/h3-9,23H,10H2,1-2H3,(H,20,21)(H,22,24)

Standard InChI Key:  QGZRLGJAYWKBMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  1  0  0  0  0  0999 V2000
    2.2245    1.5929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    2.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1 10  1  0
  2 12  1  0
  2 21  1  0
  5 20  2  0
  6 17  1  0
  7 13  1  0
  7 20  1  0
  8  9  1  0
  8 18  2  0
  9 19  1  0
 10 11  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 16 18  1  0
 16 19  2  0
 17 22  1  0
 17 23  2  0
 20 21  1  0
 22 24  2  0
 23 26  1  0
 24 25  1  0
 24 27  1  0
 25 26  2  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392465

   N-(3,4-dimethylphenyl)-3-oxo-6-(1H-pyrazol-4-yl)-4H-1,4-benzoxazine-7-sulfonamide

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: 398.44

Molecular Weight (Monoisotopic): 398.1049

AlogP: 2.83

#Rotatable Bonds: 4

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.55

CX Basic pKa: 2.24

CX LogP: 2.22

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays