General Information of the Compound
| Compound ID |
CP0557473
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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 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbothioyl)amino]hexanoate
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| Structure |
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| Formula |
C53H47Cl2N5O8S
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| Molecular Weight |
984.959
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| Canonical SMILES |
Cc1c(nn(c1-c1ccc(cc1)C#CCCOC(=O)CCCCCNC(=S)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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| InChI |
InChI=1S/C53H47Cl2N5O8S/c1-32-48(50(64)58-59-25-7-3-8-26-59)57-60(44-23-17-36(54)29-43(44)55)49(32)34-14-12-33(13-15-34)10-5-9-27-66-47(63)11-4-2-6-24-56-51(69)35-16-20-40-39(28-35)52(65)68-53(40)41-21-18-37(61)30-45(41)67-46-31-38(62)19-22-42(46)53/h12-23,28-31,61-62H,2-4,6-9,11,24-27H2,1H3,(H,56,69)(H,58,64)
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| InChIKey |
CXIPSDQXZKUWHC-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