General Information of the Compound
| Compound ID |
CP0064093
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| Compound Name |
CHEMBL4524977
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| Formula |
C31H43N7OS
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| Molecular Weight |
561.8
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| Canonical SMILES |
CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
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| InChI |
InChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20-,21?,23?,24?,26-,27?,31?
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| InChIKey |
IBASXJCALNBKEI-QYPVNRHLSA-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