General Information of the Compound
| Compound ID |
CP0071455
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| Compound Name |
2-[4-[2-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
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| Structure |
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| Formula |
C31H37ClN8O2
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| Molecular Weight |
589.144
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| Canonical SMILES |
COc1c(Nc2ncc(Cl)c(Nc3ccccc3-n3cccn3)n2)ccc2CC(CCCc12)N1CCN(CCO)CC1
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| InChI |
InChI=1S/C31H37ClN8O2/c1-42-29-24-7-4-6-23(39-16-14-38(15-17-39)18-19-41)20-22(24)10-11-27(29)36-31-33-21-25(32)30(37-31)35-26-8-2-3-9-28(26)40-13-5-12-34-40/h2-3,5,8-13,21,23,41H,4,6-7,14-20H2,1H3,(H2,33,35,36,37)
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| InChIKey |
RQTWMVOMNNMRAP-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