2-(2,7-dichloro-4,5-di(1,3,2-dithiarsolan-2-yl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ID: ALA4127502

PubChem CID: 145963015

Max Phase: Preclinical

Molecular Formula: C24H16As2Cl2O5S4

Molecular Weight: 733.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)c(Cl)cc12

Standard InChI:  InChI=1S/C24H16As2Cl2O5S4/c27-15-9-13-17(11-3-1-2-4-12(11)24(31)32)14-10-16(28)21(30)19(26-36-7-8-37-26)23(14)33-22(13)18(20(15)29)25-34-5-6-35-25/h1-4,9-10,29H,5-8H2,(H,31,32)

Standard InChI Key:  BNPWPVJEHDKQKH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 33 35  2  0
 19 36  1  0
 12 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4127502

   ---

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: 733.40

Molecular Weight (Monoisotopic): 731.7690

AlogP: ┄

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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