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

ID: ALA4129564

PubChem CID: 145960745

Max Phase: Preclinical

Molecular Formula: C24H14As2Cl4O5S4

Molecular Weight: 802.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12

Standard InChI:  InChI=1S/C24H14As2Cl4O5S4/c27-18-14(15(24(33)34)19(28)21(30)20(18)29)13-9-1-3-11(31)16(25-36-5-6-37-25)22(9)35-23-10(13)2-4-12(32)17(23)26-38-7-8-39-26/h1-4,31H,5-8H2,(H,33,34)

Standard InChI Key:  IRYFURIWRJWDQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   30.0964  -12.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6726  -13.0094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   31.5282  -14.6573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4129564

   ---

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: 802.29

Molecular Weight (Monoisotopic): 799.6910

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

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