(E)-(4-(3-(3-Cyanophenyl)acryloyl)phenyl)boronic acid

ID: ALA4513992

PubChem CID: 155539111

Max Phase: Preclinical

Molecular Formula: C16H12BNO3

Molecular Weight: 277.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(/C=C/C(=O)c2ccc(B(O)O)cc2)c1

Standard InChI:  InChI=1S/C16H12BNO3/c18-11-13-3-1-2-12(10-13)4-9-16(19)14-5-7-15(8-6-14)17(20)21/h1-10,20-21H/b9-4+

Standard InChI Key:  TXAAMGTWMYWEKM-RUDMXATFSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4667  -11.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655  -12.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736  -12.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832  -12.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804  -11.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718  -11.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916  -12.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929  -13.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986  -12.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974  -11.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044  -11.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104  -11.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170  -11.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161  -10.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -9.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991  -10.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -8.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589  -11.2097    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587  -10.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512  -11.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  3  0
 15 17  1  0
  1 19  1  0
 19 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513992

   ---

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: 277.09

Molecular Weight (Monoisotopic): 277.0910

AlogP: ┄

#Rotatable Bonds: ┄

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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: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Yang S, Shergalis A, Lu D, Kyani A, Liu Z, Ljungman M, Neamati N..  (2019)  Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors.,  62  (7): [PMID:30759340] [10.1021/acs.jmedchem.8b01951]

Source

Source(1):

• Scientific Literature