General Information of the Compound
| Compound ID |
CP0653389
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| Compound Name |
SID855962
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| Structure |
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| Formula |
C22H27ClF3N3OS
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| Molecular Weight |
473.992
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| Canonical SMILES |
Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
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| InChI |
InChI=1S/C22H26F3N3OS.ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;/h1-2,4-7,16,29H,3,8-15H2;1H
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| InChIKey |
CUXQPMGPJPHNFO-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: PT04542, Bile salt export pump
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic