General Information of the Compound
| Compound ID |
CP0504208
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| Compound Name |
(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C32H35N5O4
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| Molecular Weight |
553.663
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| Canonical SMILES |
COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2ccc(cc2)-c2ccccc2)cc(OC)c1OC
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| InChI |
InChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t25-/m0/s1
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| InChIKey |
XBWHJAYIDHYWKS-VWLOTQADSA-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