sodium 2,2'-(biphenyl-4,4'-diyl)bis(1-hydroxy-2-oxoethanesulfonate)

ID: ALA484806

Cas Number: 2983-60-0

PubChem CID: 134521

Max Phase: Preclinical

Molecular Formula: C16H12Na2O10S2

Molecular Weight: 430.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc(C(=O)C(O)S(=O)(=O)[O-])cc2)cc1)C(O)S(=O)(=O)[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C16H14O10S2.2Na/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26;;/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Standard InChI Key:  QUKRUARISYJGLA-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -6.6000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  6  7  2  0
 14 15  1  0
  7  2  1  0
 14 16  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  2  0
 18 19  1  0
 18 20  2  0
  9 10  1  0
 18 21  2  0
  4  5  2  0
 11 22  1  0
 10 11  2  0
 22 23  2  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  2  0
  4  8  1  0
 26 29  2  0
  2  3  2  0
  7 14  1  0
M  CHG  4   1   1  19  -1  27  -1  30   1
M  END

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: 430.41

Molecular Weight (Monoisotopic): 430.0028

AlogP: 0.13

#Rotatable Bonds: 7

Polar Surface Area: 183.34

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.67

CX Basic pKa: ┄

CX LogP: 0.55

CX LogD: -4.20

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: 0.02

References

1. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G..  (2009)  Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays.,  52  (14): [PMID:19530700] [10.1021/jm9002846]

Source

Source(1):

• Scientific Literature