N-(6-(dimethylamino)-9-(4-(dimethylamino)phenyl)-3H-selenoxanthen-3-ylidene)-N-methylmethanaminium bromide

ID: ALA490549

PubChem CID: 44565971

Max Phase: Preclinical

Molecular Formula: C25H28BrN3Se

Molecular Weight: 449.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1.[Br-]

Standard InChI:  InChI=1S/C25H28N3Se.BrH/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1

Standard InChI Key:  FTPIYARQSICTBA-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.1543   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -2.2721    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.0152   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -2.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.5061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 17 18  1  0
 15 20  1  0
 16 19  1  0
 19 17  2  0
 18 20  2  0
 12 21  2  0
 21 22  1  0
 21 23  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  CHG  2  21   1  30  -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: 449.48

Molecular Weight (Monoisotopic): 450.1443

AlogP: ┄

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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. 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