3,6-Bis(N,N-dimethylamino)-9-(2-methylcarboxyphenyl)thioxanthyliumHexafluorophosphate

ID: ALA491770

PubChem CID: 11621054

Max Phase: Preclinical

Molecular Formula: C25H25F6N2O2PS

Molecular Weight: 417.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C25H25N2O2S.F6P/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1

Standard InChI Key:  IRYUKZSMQNHGEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  2   1  -1  22   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: 417.55

Molecular Weight (Monoisotopic): 417.1631

AlogP: 4.56

#Rotatable Bonds: 3

Polar Surface Area: 32.55

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.59

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