General Information of the Compound
| Compound ID |
CP0510451
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| Compound Name |
[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
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| Structure |
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| Formula |
C28H30N8O3
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| Molecular Weight |
526.601
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| Canonical SMILES |
CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1
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| InChI |
InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
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| InChIKey |
MZXYVIPIHWTADU-LWAJAQLZSA-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2