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

ID: ALA4635452

PubChem CID: 156014726

Max Phase: Preclinical

Molecular Formula: C31H32BBrNO6P

Molecular Weight: 556.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([P+](CCC(=O)Nc2ccc3c(c2)B(O)OC3)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.[Br-]

Standard InChI:  InChI=1S/C31H31BNO6P.BrH/c1-36-24-6-12-27(13-7-24)40(28-14-8-25(37-2)9-15-28,29-16-10-26(38-3)11-17-29)19-18-31(34)33-23-5-4-22-21-39-32(35)30(22)20-23;/h4-17,20,35H,18-19,21H2,1-3H3;1H

Standard InChI Key:  SPCNTPKFEJWUDA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.3006  -17.6893    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   19.2122  -15.0314    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7520  -15.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7508  -16.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4589  -16.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4571  -15.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1657  -15.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1660  -16.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9446  -16.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4257  -15.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9442  -15.1832    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   22.0442  -15.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3366  -15.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6288  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3368  -16.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9212  -15.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1965  -14.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2132  -14.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9228  -13.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9230  -12.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2146  -12.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5047  -12.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5080  -13.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081  -15.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961  -16.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4916  -17.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1978  -17.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099  -17.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9109  -16.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3951  -15.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9919  -14.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -15.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1719  -15.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870  -15.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134  -11.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204  -11.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453  -15.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5393  -14.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1947  -18.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4855  -18.7043    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
 36 37  1  0
 33 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  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: 556.38

Molecular Weight (Monoisotopic): 556.2055

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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: ┄

Heavy Atoms: ┄

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