(5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(methylene)diacetate

ID: ALA5291213

Max Phase: Preclinical

Molecular Formula: C18H25BO7

Molecular Weight: 364.20

Names and Identifiers

Canonical SMILES:  CC(=O)OCc1cc(O)cc(COC(C)=O)c1B1OC(C)(C)C(C)(C)O1

Standard InChI:  InChI=1S/C18H25BO7/c1-11(20)23-9-13-7-15(22)8-14(10-24-12(2)21)16(13)19-25-17(3,4)18(5,6)26-19/h7-8,22H,9-10H2,1-6H3

Standard InChI Key:  SEKOYHIPCXAWPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.0013   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0013    0.5936    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 24  1  0
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 24 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291213

   ---

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: 364.20

Molecular Weight (Monoisotopic): 364.1693

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. Wang Y, Fan H, Balakrishnan K, Lin Z, Cao S, Chen W, Fan Y, Guthrie QA, Sun H, Teske KA, Gandhi V, Arnold LA, Peng X..  (2017)  Hydrogen peroxide activated quinone methide precursors with enhanced DNA cross-linking capability and cytotoxicity towards cancer cells.,  133  [PMID:28388522] [10.1016/j.ejmech.2017.03.041]

Source

Source(1):

• Scientific Literature