cyclohexyl-[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-3-oxo-propyl]-diphenyl-phosphonium Bromide

ID: ALA4649462

PubChem CID: 156022107

Max Phase: Preclinical

Molecular Formula: C28H32BBrNO3P

Molecular Weight: 472.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC[P+](c1ccccc1)(c1ccccc1)C1CCCCC1)Nc1ccc2c(c1)B(O)OC2.[Br-]

Standard InChI:  InChI=1S/C28H31BNO3P.BrH/c31-28(30-23-17-16-22-21-33-29(32)27(22)20-23)18-19-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-2,4-7,10-13,16-17,20,26,32H,3,8-9,14-15,18-19,21H2;1H

Standard InChI Key:  CWYXNXYEBROXCR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   33.7607  -17.9988    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   31.6558  -15.2749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.1956  -15.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1944  -16.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9025  -16.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9007  -15.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6093  -15.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6096  -16.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3882  -16.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8693  -16.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3878  -15.4267    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   34.4878  -15.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7802  -15.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0724  -15.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7804  -16.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3648  -15.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6401  -14.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6568  -14.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3664  -14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3666  -13.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6582  -12.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9483  -13.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9516  -14.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6517  -16.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9397  -16.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9352  -17.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6414  -17.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3535  -17.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3545  -16.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8387  -15.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4355  -14.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6191  -14.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2061  -15.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6155  -15.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4306  -15.9735    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  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  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: 472.35

Molecular Weight (Monoisotopic): 472.2207

AlogP: ┄

#Rotatable Bonds: ┄

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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