sodium phenylarsonate

ID: ALA509986

PubChem CID: 44593649

Max Phase: Preclinical

Molecular Formula: C6H5AsNa2O3

Molecular Weight: 202.04

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Sodium Phenylarsonate | sodium phenylarsonate|CHEMBL509986

Canonical SMILES:  O=[As]([O-])([O-])c1ccccc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C6H7AsO3.2Na/c8-7(9,10)6-4-2-1-3-5-6;;/h1-5H,(H2,8,9,10);;/q;2*+1/p-2

Standard InChI Key:  IDQWLYXYOJVSLB-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 12 10  0  0  0  0  0  0  0  0999 V2000
   -3.7520   -8.7032    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.9836   -6.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -7.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -8.5519    0.0000 As  0  0  0  0  0  5  0  0  0  0  0  0
   -0.4497   -8.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -8.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -9.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -8.7032    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  3  2  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  4  1  0
  8  9  1  0
  8 10  1  0
  4  5  2  0
  8 11  2  0
  5  6  1  0
M  CHG  4   1   1   9  -1  10  -1  12   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: 202.04

Molecular Weight (Monoisotopic): 201.9611

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References

1. Innocenti A, Mühlschlegel FA, Hall RA, Steegborn C, Scozzafava A, Supuran CT..  (2008)  Carbonic anhydrase inhibitors: inhibition of the beta-class enzymes from the fungal pathogens Candida albicans and Cryptococcus neoformans with simple anions.,  18  (18): [PMID:18723348] [10.1016/j.bmcl.2008.07.122]

2. Innocenti A, Hilvo M, Parkkila S, Scozzafava A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors: the membrane-associated isoform XV is highly inhibited by inorganic anions.,  19  (4): [PMID:19128966] [10.1016/j.bmcl.2008.12.082]

Source

Source(1):

• Scientific Literature