General Information of the Compound
| Compound ID |
CP0453058
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| Compound Name |
(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C26H31N5O
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| Molecular Weight |
429.568
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| Canonical SMILES |
CCc1cccc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2ccc(C)cc2)c1
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| InChI |
InChI=1S/C26H31N5O/c1-3-20-6-4-8-23(16-20)29-26-27-14-13-24(30-26)31-15-5-7-22(18-31)25(32)28-17-21-11-9-19(2)10-12-21/h4,6,8-14,16,22H,3,5,7,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1
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| InChIKey |
REEVNDMVOWQIPI-QFIPXVFZSA-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