General Information of the Compound
| Compound ID |
CP0845043
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| Compound Name |
Dimethyl-{8-[5-(piperidine-1-carbothioyl)-thiophen-2-yl]-2,3,5,6-tetrahydro-1H,4H-13-thia-3a-aza-benzo[de]naphthacen-11-ylidene}-ammonium hexafluoro phosphate
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| Structure |
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| Formula |
C31H34F6N3PS3
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| Molecular Weight |
689.797
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| Canonical SMILES |
C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
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| InChI |
InChI=1S/C31H34N3S3.F6P/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34;1-7(2,3,4,5)6/h10-13,18-19H,3-9,14-17H2,1-2H3;/q+1;-1
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| InChIKey |
CZYFVOCRWZBMIO-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay