(E)-4-(1,3,2-dioxaborinan-2-yl)benzyl ((5-methyl-2-styryl-1,3-dioxan-5-yl)methyl) carbonate

ID: ALA5274583

Chembl Id: CHEMBL5274583

Max Phase: Preclinical

Molecular Formula: C25H29BO7

Molecular Weight: 452.31

Names and Identifiers

Canonical SMILES:  CC1(COC(=O)OCc2ccc(B3OCCCO3)cc2)COC(/C=C/c2ccccc2)OC1

Standard InChI:  InChI=1S/C25H29BO7/c1-25(17-29-23(30-18-25)13-10-20-6-3-2-4-7-20)19-31-24(27)28-16-21-8-11-22(12-9-21)26-32-14-5-15-33-26/h2-4,6-13,23H,5,14-19H2,1H3/b13-10+

Standard InChI Key:  BLKUAWNJKAMMLS-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA5274583

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.31

Molecular Weight (Monoisotopic): 452.2006

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. Maslah H, Skarbek C, Pethe S, Labruère R..  (2020)  Anticancer boron-containing prodrugs responsive to oxidative stress from the tumor microenvironment.,  207  [PMID:32858470] [10.1016/j.ejmech.2020.112670]

Source

Source(1):

• Scientific Literature