5-(((2-hydroxyethyl)amino)sulfonyl)isophthalic acid

ID: ALA1684098

PubChem CID: 257554

Max Phase: Preclinical

Molecular Formula: C10H11NO7S

Molecular Weight: 289.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-85661 | NSC-85661|NSC85661|CHEMBL1684098

Canonical SMILES:  O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1

Standard InChI:  InChI=1S/C10H11NO7S/c12-2-1-11-19(17,18)8-4-6(9(13)14)3-7(5-8)10(15)16/h3-5,11-12H,1-2H2,(H,13,14)(H,15,16)

Standard InChI Key:  FTDNLZBUHWINMF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.7152    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1453   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379    1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    1.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8617   -1.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5743   -0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.9143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -0.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -1.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -1.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  4 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
  2 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  7  9  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1684098

   5-(2-Hydroxyethylsulfamoyl)benzene-1,3-dicarboxylic acid

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: 289.27

Molecular Weight (Monoisotopic): 289.0256

AlogP: -0.65

#Rotatable Bonds: 6

Polar Surface Area: 141.00

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: ┄

CX LogP: -0.57

CX LogD: -7.18

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -0.86

References

1. El-Hachem N, Nemer G..  (2011)  Identification of new GATA4-small molecule inhibitors by structure-based virtual screening.,  19  (5): [PMID:21310620] [10.1016/j.bmc.2011.01.022]

Source

Source(1):

• Scientific Literature