2-(2,6-bis(bromomethyl)-3,4,5-trimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ID: ALA5273303

Max Phase: Preclinical

Molecular Formula: C17H25BBr2O5

Molecular Weight: 480.00

Names and Identifiers

Canonical SMILES:  COc1c(CBr)c(B2OC(C)(C)C(C)(C)O2)c(CBr)c(OC)c1OC

Standard InChI:  InChI=1S/C17H25BBr2O5/c1-16(2)17(3,4)25-18(24-16)12-10(8-19)13(21-5)15(23-7)14(22-6)11(12)9-20/h8-9H2,1-7H3

Standard InChI Key:  ONFCZVFDXRCFOT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.7132   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.4370    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.8001    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.4374    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  2  9  1  0
 10  9  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 11 17  1  0
  1 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273303

   ---

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: 480.00

Molecular Weight (Monoisotopic): 478.0162

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