General Information of the Compound
| Compound ID |
CP0577057
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| Compound Name |
2-(dimethylamino)ethyl 4-[4-[[5-methoxy-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
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| Structure |
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| Formula |
C29H36N8O3S2
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| Molecular Weight |
608.794
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| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1OC
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| InChI |
InChI=1S/C29H36N8O3S2/c1-30-26(38)22-7-5-6-8-23(22)33-25-24(40-4)19-31-28(34-25)32-21-11-9-20(10-12-21)27(39)36-13-15-37(16-14-36)29(41)42-18-17-35(2)3/h5-12,19H,13-18H2,1-4H3,(H,30,38)(H2,31,32,33,34)
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| InChIKey |
JIORUMFDOIOVJQ-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