General Information of the Compound
| Compound ID |
CP0046482
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| Compound Name |
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-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 |
C30H40ClN7O3
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| Molecular Weight |
582.149
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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(CCO)CC1
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| InChI |
InChI=1S/C30H40ClN7O3/c1-41-27-22-4-2-3-21(38-11-9-37(10-12-38)13-14-39)16-18(22)7-8-24(27)34-30-33-17-23(31)29(36-30)35-26-20-6-5-19(15-20)25(26)28(32)40/h5-8,17,19-21,25-26,39H,2-4,9-16H2,1H3,(H2,32,40)(H2,33,34,35,36)/t19-,20+,21+,25+,26-/m1/s1
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| InChIKey |
ACYSIZUFQATBIE-WJTOECGUSA-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