3-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)-N-(1,1'-biphenyl-4-yl)propanamide

ID: ALA4476577

PubChem CID: 155538153

Max Phase: Preclinical

Molecular Formula: C22H20BNO3

Molecular Weight: 357.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1cccc2c1B(O)OC2)Nc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H20BNO3/c25-21(14-11-18-7-4-8-19-15-27-23(26)22(18)19)24-20-12-9-17(10-13-20)16-5-2-1-3-6-16/h1-10,12-13,26H,11,14-15H2,(H,24,25)

Standard InChI Key:  WBTRGSSNPURWAL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.8909  -13.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5989  -14.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5972  -12.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3058  -12.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106  -13.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0906  -14.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680  -13.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0829  -12.7025    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   15.3308  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947  -11.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8858  -11.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8834  -10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744  -10.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898  -10.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679  -10.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624  -10.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584  -11.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723  -11.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753  -11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444  -11.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390  -11.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421  -12.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565  -12.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590  -12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0
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 20 21  2  0
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 27 22  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476577

   ---

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: 357.22

Molecular Weight (Monoisotopic): 357.1536

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhang J, Zhang J, Hao G, Xin W, Yang F, Zhu M, Zhou H..  (2019)  Design, Synthesis, and Structure-Activity Relationship of 7-Propanamide Benzoxaboroles as Potent Anticancer Agents.,  62  (14): [PMID:31264855] [10.1021/acs.jmedchem.9b00736]

Source

Source(1):

• Scientific Literature