N,N-Bis(2-chloroethyl)-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

ID: ALA4558192

PubChem CID: 155557398

Max Phase: Preclinical

Molecular Formula: C16H23BCl2N2O4

Molecular Weight: 389.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)OB(c2ccc(N(CCCl)CCCl)c([N+](=O)[O-])c2)OC1(C)C

Standard InChI:  InChI=1S/C16H23BCl2N2O4/c1-15(2)16(3,4)25-17(24-15)12-5-6-13(14(11-12)21(22)23)20(9-7-18)10-8-19/h5-6,11H,7-10H2,1-4H3

Standard InChI Key:  OUOVBHRJRHRMFJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   30.4466   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1564   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1554   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3781   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9736   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7907   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8744   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8732   -5.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5813   -6.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2909   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2881   -4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5795   -4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5771   -3.7018    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   31.5811   -6.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8733   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2887   -7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8731   -8.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2885   -8.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1653   -8.6076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.9961   -8.6083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.2309   -3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9087   -3.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0017   -6.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7088   -5.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0030   -6.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 13 21  1  0
 21  5  1  0
  5  2  1  0
  2 22  1  0
 22 13  1  0
 23 24  2  0
 23 25  1  0
 10 23  1  0
M  CHG  2  23   1  25  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4558192

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.09

Molecular Weight (Monoisotopic): 388.1128

AlogP: ┄

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References

1. Chen W, Fan H, Balakrishnan K, Wang Y, Sun H, Fan Y, Gandhi V, Arnold LA, Peng X..  (2018)  Discovery and Optimization of Novel Hydrogen Peroxide Activated Aromatic Nitrogen Mustard Derivatives as Highly Potent Anticancer Agents.,  61  (20): [PMID:30247905] [10.1021/acs.jmedchem.8b00559]

Source

Source(1):

• Scientific Literature