General Information of the Compound
| Compound ID |
CP0504207
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| Compound Name |
(3S)-N-[(3-nitrophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C26H30N6O6
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| Molecular Weight |
522.562
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| Canonical SMILES |
COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2cccc(c2)[N+]([O-])=O)cc(OC)c1OC
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| InChI |
InChI=1S/C26H30N6O6/c1-36-21-13-19(14-22(37-2)24(21)38-3)29-26-27-10-9-23(30-26)31-11-5-7-18(16-31)25(33)28-15-17-6-4-8-20(12-17)32(34)35/h4,6,8-10,12-14,18H,5,7,11,15-16H2,1-3H3,(H,28,33)(H,27,29,30)/t18-/m0/s1
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| InChIKey |
PZZSEHAIVIYFLT-SFHVURJKSA-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
Protein ID: PT01203, ALK tyrosine kinase receptor
Protein ID: PT01104, Insulin-like growth factor 1 receptor