General Information of the Compound
| Compound ID |
CP0140706
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| Compound Name |
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
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| Formula |
C32H32ClN9O4
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| Molecular Weight |
642.12
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| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)C(=C\C(C)C)\C#N)c(=O)c3=O)cc2)ncc1Cl
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| InChI |
InChI=1S/C32H32ClN9O4/c1-18(2)14-20(15-34)30(45)37-13-12-36-25-26(28(44)27(25)43)38-16-19-8-10-21(11-9-19)40-32-39-17-23(33)29(42-32)41-24-7-5-4-6-22(24)31(46)35-3/h4-11,14,17-18,36,38H,12-13,16H2,1-3H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+
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| InChIKey |
HKMFURWCSXCSMM-XSFVSMFZSA-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