SID85199298

ID: ALA1604857

PubChem CID: 4848179

Max Phase: Preclinical

Molecular Formula: C20H21N3O7S

Molecular Weight: 447.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C

Standard InChI:  InChI=1S/C20H21N3O7S/c1-20(2)19(26)22-14-6-4-5-7-15(14)23(20)17(24)11-30-18(25)13-10-12(31(21,27)28)8-9-16(13)29-3/h4-10H,11H2,1-3H3,(H,22,26)(H2,21,27,28)

Standard InChI Key:  RIPBYLDKIUPARM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9267    2.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    3.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    2.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    3.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    3.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  1  8  2  0
  1 11  1  0
  1 22  1  0
  2 23  1  0
  2 25  1  0
  3 14  2  0
  4 16  2  0
  5 24  1  0
  5 31  1  0
  6 25  2  0
  9 12  1  0
  9 13  1  0
  9 16  1  0
 10 14  1  0
 10 15  1  0
 12 14  1  0
 12 19  1  0
 12 20  1  0
 13 15  1  0
 13 17  2  0
 15 21  2  0
 16 23  1  0
 17 27  1  0
 18 24  1  0
 18 25  1  0
 18 26  2  0
 21 29  1  0
 22 26  1  0
 22 28  2  0
 24 30  2  0
 27 29  2  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604857

   [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

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: 447.47

Molecular Weight (Monoisotopic): 447.1100

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 145.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.16

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays