General Information of the Compound
| Compound ID |
CP0125669
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| Compound Name |
(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C26H30ClN5O4
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| Molecular Weight |
512.01
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| Canonical SMILES |
COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2ccccc2Cl)cc(OC)c1OC
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| InChI |
InChI=1S/C26H30ClN5O4/c1-34-21-13-19(14-22(35-2)24(21)36-3)30-26-28-11-10-23(31-26)32-12-6-8-18(16-32)25(33)29-15-17-7-4-5-9-20(17)27/h4-5,7,9-11,13-14,18H,6,8,12,15-16H2,1-3H3,(H,29,33)(H,28,30,31)/t18-/m0/s1
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| InChIKey |
BBNXACQTQYOMAC-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