ID: ALA454668

Max Phase: Preclinical

Molecular Formula: C24H18As2O5S4

Molecular Weight: 664.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccccc1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12

Standard InChI:  InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)

Standard InChI Key:  KCPRYVGBEBFLIG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 664.52

Molecular Weight (Monoisotopic): 663.8469

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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. Zhang XY, Chen VL, Rosen MS, Blair ER, Lone AM, Bishop AC..  (2008)  Allele-specific inhibition of divergent protein tyrosine phosphatases with a single small molecule.,  16  (17): [PMID:18678493] [10.1016/j.bmc.2008.07.053]

2. Walton ZE, Bishop AC..  (2010)  Target-specific control of lymphoid-specific protein tyrosine phosphatase (Lyp) activity.,  18  (14): [PMID:20594861] [10.1016/j.bmc.2010.06.022]

3. 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