[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-3-oxo-propyl]-tris(p-tolyl)phosphonium Bromide

ID: ALA4639761

PubChem CID: 156013724

Max Phase: Preclinical

Molecular Formula: C31H32BBrNO3P

Molecular Weight: 508.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([P+](CCC(=O)Nc2ccc3c(c2)B(O)OC3)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-]

Standard InChI:  InChI=1S/C31H31BNO3P.BrH/c1-22-4-12-27(13-5-22)37(28-14-6-23(2)7-15-28,29-16-8-24(3)9-17-29)19-18-31(34)33-26-11-10-25-21-36-32(35)30(25)20-26;/h4-17,20,35H,18-19,21H2,1-3H3;1H

Standard InChI Key:  IFHQDZMSCZLPII-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.5116  -15.9600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5594  -13.2319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991  -13.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980  -14.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060  -14.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042  -13.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129  -13.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131  -14.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918  -14.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7728  -14.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2913  -13.3837    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913  -13.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837  -13.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759  -13.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839  -14.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683  -13.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5436  -12.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603  -12.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8518  -11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551  -12.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552  -14.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432  -14.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387  -15.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449  -15.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570  -15.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580  -14.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422  -13.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226  -12.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096  -13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190  -13.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341  -13.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -9.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924  -13.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419  -16.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16  2  1  0
 11 17  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 21 36  1  0
 33 37  1  0
 27 38  1  0
M  CHG  2   1  -1   2   1
M  END

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: 508.39

Molecular Weight (Monoisotopic): 508.2207

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. Jonnalagadda SK, Wielenberg K, Ronayne CT, Jonnalagadda S, Kiprof P, Jonnalagadda SC, Mereddy VR..  (2020)  Synthesis and biological evaluation of arylphosphonium-benzoxaborole conjugates as novel anticancer agents.,  30  (14): [PMID:32527557] [10.1016/j.bmcl.2020.127259]

Source

Source(1):

• Scientific Literature