General Information of the Compound
| Compound ID |
CP0557475
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| Compound Name |
4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl 11-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbothioyl)amino]undecanoate
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| Structure |
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| Formula |
C58H57Cl2N5O8S
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| Molecular Weight |
1055.094
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| Canonical SMILES |
Cc1c(nn(c1-c1ccc(cc1)C#CCCOC(=O)CCCCCCCCCCNC(=S)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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| InChI |
InChI=1S/C58H57Cl2N5O8S/c1-37-53(55(69)63-64-30-12-8-13-31-64)62-65(49-28-22-41(59)34-48(49)60)54(37)39-19-17-38(18-20-39)15-10-14-32-71-52(68)16-9-6-4-2-3-5-7-11-29-61-56(74)40-21-25-45-44(33-40)57(70)73-58(45)46-26-23-42(66)35-50(46)72-51-36-43(67)24-27-47(51)58/h17-28,33-36,66-67H,2-9,11-14,16,29-32H2,1H3,(H,61,74)(H,63,69)
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| InChIKey |
NKWWONAJVUVHAG-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