General Information of the Compound
| Compound ID |
CP0495029
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| Compound Name |
CHEMBL116680
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| Formula |
C31H44N6O4
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| Molecular Weight |
564.731
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| Canonical SMILES |
CO\C(O)=C1\C(C(C(=O)OC)=C(C)N=C1C)c1cccc(N\C(NC#N)=N\CCCN2CCC(CC2)C(C)(C)C)c1
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| InChI |
InChI=1S/C31H44N6O4/c1-20-25(28(38)40-6)27(26(21(2)35-20)29(39)41-7)22-10-8-11-24(18-22)36-30(34-19-32)33-14-9-15-37-16-12-23(13-17-37)31(3,4)5/h8,10-11,18,23,27,38H,9,12-17H2,1-7H3,(H2,33,34,36)/b28-25+
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| InChIKey |
NKILFLXMXIYUKV-AZPGRJICSA-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