General Information of the Compound
| Compound ID |
CP0678506
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| Compound Name |
SID50106540
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| Structure |
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| Formula |
C22H24ClN3O5
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| Molecular Weight |
445.903
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| Canonical SMILES |
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
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| InChI |
InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
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| InChIKey |
YQZBAXDVDZTKEQ-UHFFFAOYSA-N
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| CAS |
27833-64-3
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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