General Information of the Compound
| Compound ID |
CP0226078
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| Compound Name |
CHEMBL3786153
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| Formula |
C25H30FN5O3S
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| Molecular Weight |
499.612
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| Canonical SMILES |
Nc1ncnc2n(cc(-c3cc(OCC4CCO4)ccc3F)c12)[C@@H]1C[C@H](CN2CC[S+]([O-])CC2)C1
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| InChI |
InChI=1S/C25H30FN5O3S/c26-22-2-1-18(34-14-19-3-6-33-19)11-20(22)21-13-31(25-23(21)24(27)28-15-29-25)17-9-16(10-17)12-30-4-7-35(32)8-5-30/h1-2,11,13,15-17,19H,3-10,12,14H2,(H2,27,28,29)/t16-,17+,19?
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| InChIKey |
VGNWOUPRNLJGIM-JJTKIYQPSA-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