General Information of the Compound
| Compound ID |
CP0413202
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| Compound Name |
MLS001082585
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| Structure |
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| Formula |
C24H36N2O3
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| Molecular Weight |
400.563
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| Canonical SMILES |
COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCC1=CCCCC1
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| InChI |
InChI=1S/C24H36N2O3/c1-18(2)26-15-12-21(13-16-26)29-23-17-20(9-10-22(23)28-3)24(27)25-14-11-19-7-5-4-6-8-19/h7,9-10,17-18,21H,4-6,8,11-16H2,1-3H3,(H,25,27)
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| InChIKey |
JGPWISHQPLDAIF-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: PT03899, High affinity choline transporter 1
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic