N-(6-(dimethylamino)-9-(4-morpholinophenyl)-3H-selenoxanthen-3-ylidene)-N-methylmethanaminium hexafluorophosphate

ID: ALA493641

PubChem CID: 44566050

Max Phase: Preclinical

Molecular Formula: C27H30F6N3OPSe

Molecular Weight: 491.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(N4CCOCC4)cc3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C27H30N3OSe.F6P/c1-28(2)21-9-11-23-25(17-21)32-26-18-22(29(3)4)10-12-24(26)27(23)19-5-7-20(8-6-19)30-13-15-31-16-14-30;1-7(2,3,4,5)6/h5-12,17-18H,13-16H2,1-4H3;/q+1;-1

Standard InChI Key:  DZSAYWOFRWVADY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.7745  -21.2343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1919  -19.8280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9400  -25.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0452  -20.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589  -19.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583  -18.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456  -18.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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: 491.52

Molecular Weight (Monoisotopic): 492.1549

AlogP: ┄

#Rotatable Bonds: ┄

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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