General Information of the Compound
| Compound ID |
CP0530939
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| Compound Name |
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(6S)-1-methoxy-6-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
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| Structure |
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| Formula |
C29H38ClN7O2
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| Molecular Weight |
552.123
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| Canonical SMILES |
COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)n2)ccc2C[C@H](CCCc12)N1CCN(C)CC1
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| InChI |
InChI=1S/C29H38ClN7O2/c1-36-10-12-37(13-11-36)20-4-3-5-21-17(15-20)8-9-23(26(21)39-2)33-29-32-16-22(30)28(35-29)34-25-19-7-6-18(14-19)24(25)27(31)38/h6-9,16,18-20,24-25H,3-5,10-15H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t18-,19+,20+,24+,25-/m1/s1
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| InChIKey |
FLTLUXCGVBUQLQ-PDULFCFVSA-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