General Information of the Compound
| Compound ID |
CP0445353
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| Compound Name |
N-[2-[2-[4-[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
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| Structure |
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| Formula |
C29H36N6O4S
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| Molecular Weight |
564.712
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)C1CCN(C[C@@H](C)O)CC1
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| InChI |
InChI=1S/C29H36N6O4S/c1-20(36)19-34-15-13-21(14-16-34)22-9-11-25(28(17-22)39-3)31-29-30-18-23-10-12-27(35(23)32-29)24-7-5-6-8-26(24)33(2)40(4,37)38/h5-12,17-18,20-21,36H,13-16,19H2,1-4H3,(H,31,32)/t20-/m1/s1
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| InChIKey |
ROGKAFOTXRPAFP-HXUWFJFHSA-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