N-(9-(5-carboxythiophen-2-yl)-6-(dimethylamino)-3H-selenoxanthen-3-ylidene)-N-methylmethanaminium hexafluorophosphate

ID: ALA491928

PubChem CID: 16121977

Max Phase: Preclinical

Molecular Formula: C22H21F6N2O2PSSe

Molecular Weight: 456.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(C(=O)O)s3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C22H20N2O2SSe.F6P/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;1-7(2,3,4,5)6/h5-12H,1-4H3;/q;-1/p+1

Standard InChI Key:  KSGLVFDCJFCWAS-UHFFFAOYSA-O

Molfile:  

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.9360   -2.3109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.7141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -3.1359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -2.7347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.9118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -1.4894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -1.8906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9524   -6.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -5.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -6.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -7.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -3.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6073   -3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -1.1316    0.0000 O   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
 10 13  2  0
 20 21  2  0
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  8  9  2  0
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 19 23  2  0
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 23 25  1  0
 16 15  2  0
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 12 11  2  0
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 12 13  1  0
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  9 10  1  0
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 33 35  2  0
M  CHG  2   1  -1  23   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: 456.45

Molecular Weight (Monoisotopic): 457.0483

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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