N-(9-(3,4-dimethoxyphenyl)-6-(dimethylamino)-3H-selenoxanthen-3-ylidene)-N-methylmethanaminium hexafluorophosphate (V)

ID: ALA491113

PubChem CID: 44566047

Max Phase: Preclinical

Molecular Formula: C25H27F6N2O2PSe

Molecular Weight: 466.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1OC.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C25H27N2O2Se.F6P/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6;1-7(2,3,4,5)6/h7-15H,1-6H3;/q+1;-1

Standard InChI Key:  DJCFEMDWWWMIBU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   20.3483  -12.7767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659  -13.1575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3794  -13.5694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9620  -13.3280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0929  -12.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3794  -11.9217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7970  -12.1630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8589  -15.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8577  -16.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5712  -16.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5694  -14.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2835  -15.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2869  -16.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048  -16.6353    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   16.9980  -14.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7205  -15.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7234  -16.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4472  -16.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9934  -14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7086  -13.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9925  -12.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2797  -12.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7061  -12.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2806  -13.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8843  -16.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8896  -17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5948  -16.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1442  -16.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4314  -16.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1436  -17.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4186  -12.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4172  -11.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898  -11.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7017  -11.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  6  1  0
  1  5  1  0
  1  7  1  0
  1  3  1  0
  1  4  1  0
 21 16  1  0
  8  9  2  0
 15 22  1  0
 22 23  2  0
 12 15  1  0
 24 25  1  0
 13 14  1  0
 14 17  1  0
 16 15  2  0
 12 11  2  0
 22 27  1  0
 23 26  1  0
 26 24  2  0
 25 27  2  0
 11  8  1  0
 19 28  2  0
 16 17  1  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 17 18  2  0
  9 31  1  0
 31 32  1  0
 18 19  1  0
 31 33  1  0
  9 10  1  0
 26 34  1  0
 19 20  1  0
 34 35  1  0
 10 13  2  0
 24 36  1  0
 20 21  2  0
 36 37  1  0
M  CHG  2   1  -1  28   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.46

Molecular Weight (Monoisotopic): 467.1232

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Gannon MK, Holt JJ, Bennett SM, Wetzel BR, Loo TW, Bartlett MC, Clarke DM, Sawada GA, Higgins JW, Tombline G, Raub TJ, Detty MR..  (2009)  Rhodamine inhibitors of P-glycoprotein: an amide/thioamide "switch" for ATPase activity.,  52  (10): [PMID:19402665] [10.1021/jm900253g]

Source

Source(1):

• Scientific Literature