4-(4,5-di(1,3,2-dithiarsolan-2-yl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid

ID: ALA4128327

PubChem CID: 16069776

Max Phase: Preclinical

Molecular Formula: C25H18As2O7S4

Molecular Weight: 708.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2c3ccc(=O)c([As]4SCCS4)c-3oc3c([As]4SCCS4)c(O)ccc23)c(C(=O)O)c1

Standard InChI:  InChI=1S/C25H18As2O7S4/c28-17-5-3-14-19(13-2-1-12(24(30)31)11-16(13)25(32)33)15-4-6-18(29)21(27-37-9-10-38-27)23(15)34-22(14)20(17)26-35-7-8-36-26/h1-6,11,28H,7-10H2,(H,30,31)(H,32,33)

Standard InChI Key:  NMGUAYSVORAXKV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4128327

   4',5'-Bis(1,3,2-dithiarsolan-2-yl)-3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic 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: 708.52

Molecular Weight (Monoisotopic): 707.8367

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#RO5 Violations (Lipinski): ┄

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Np Likeness Score: ┄

References

1. Korntner S, Pomorski A, Krężel A, Bishop AC..  (2018)  Optimized allosteric inhibition of engineered protein tyrosine phosphatases with an expanded palette of biarsenical small molecules.,  26  (9): [PMID:29673715] [10.1016/j.bmc.2018.04.026]

Source

Source(1):

• Scientific Literature