tris(4-fluorophenyl)-[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-3-oxo-propyl]phosphonium Bromide

ID: ALA4648627

PubChem CID: 156021518

Max Phase: Preclinical

Molecular Formula: C28H23BBrF3NO3P

Molecular Weight: 520.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2.[Br-]

Standard InChI:  InChI=1S/C28H22BF3NO3P.BrH/c30-20-2-9-24(10-3-20)37(25-11-4-21(31)5-12-25,26-13-6-22(32)7-14-26)16-15-28(34)33-23-8-1-19-18-36-29(35)27(19)17-23;/h1-14,17,35H,15-16,18H2;1H

Standard InChI Key:  HBKWJDIPCIWMNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   32.7702   -7.5487    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.9142   -4.9774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.4539   -5.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4528   -6.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1608   -6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1590   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8676   -5.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8679   -6.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6465   -6.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1276   -5.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6461   -5.1292    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   32.7461   -4.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0385   -5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3307   -4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0387   -6.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6231   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8984   -4.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9151   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6247   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6249   -2.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9165   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2066   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2099   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1980   -6.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1935   -7.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8997   -7.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6118   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6128   -6.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6938   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8774   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4644   -4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8738   -5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6889   -5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8966   -8.2444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472   -4.9599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9153   -1.7125    0.0000 F   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
 27 36  1  0
 33 37  1  0
 21 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: 520.28

Molecular Weight (Monoisotopic): 520.1455

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