ID: ALA4228789

Max Phase: Preclinical

Molecular Formula: C22H25F3O9Se

Molecular Weight: 569.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H]([Se]Cc2ccccc2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C22H25F3O9Se/c1-11(26)30-9-17-18(31-12(2)27)19(32-13(3)28)20(33-14(4)29)21(34-17)35-10-15-7-5-6-8-16(15)22(23,24)25/h5-8,17-21H,9-10H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1

Standard InChI Key:  XGDSYTFZSOYDTM-ADAARDCZSA-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: 569.39

Molecular Weight (Monoisotopic): 570.0616

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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Np Likeness Score:

References

1. Kónya Z, Bécsi B, Kiss A, Tamás I, Lontay B, Szilágyi L, Kövér KE, Erdődi F..  (2018)  Aralkyl selenoglycosides and related selenosugars in acetylated form activate protein phosphatase-1 and -2A.,  26  (8): [PMID:29501414] [10.1016/j.bmc.2018.02.039]

Source

Source(1):

• Scientific Literature