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

ID: ALA4128023

PubChem CID: 145962182

Max Phase: Preclinical

Molecular Formula: C29H27As2NO6S4

Molecular Weight: 763.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H27As2NO6S4/c1-2-3-10-32-28(35)16-4-5-17(20(15-16)29(36)37)23-18-6-8-21(33)24(30-39-11-12-40-30)26(18)38-27-19(23)7-9-22(34)25(27)31-41-13-14-42-31/h4-9,15,33H,2-3,10-14H2,1H3,(H,32,35)(H,36,37)

Standard InChI Key:  ZDLGXZGTZMEZNZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4128023

   ---

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: 763.65

Molecular Weight (Monoisotopic): 762.9153

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