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

ID: ALA4126271

PubChem CID: 145963572

Max Phase: Preclinical

Molecular Formula: C28H26As2O5S4

Molecular Weight: 720.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc2c(-c3ccccc3C(=O)O)c3cc(CC)c(=O)c([As]4SCCS4)c-3oc2c([As]2SCCS2)c1O

Standard InChI:  InChI=1S/C28H26As2O5S4/c1-3-15-13-19-21(17-7-5-6-8-18(17)28(33)34)20-14-16(4-2)25(32)23(30-38-11-12-39-30)27(20)35-26(19)22(24(15)31)29-36-9-10-37-29/h5-8,13-14,31H,3-4,9-12H2,1-2H3,(H,33,34)

Standard InChI Key:  DSAFWHCMNHOLJT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4126271

   ---

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: 720.62

Molecular Weight (Monoisotopic): 719.9095

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: ┄

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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