General Information of the Compound
| Compound ID |
CP0510452
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| Compound Name |
2-piperidin-1-ylethyl 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 |
C30H34N8O2
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| Molecular Weight |
538.656
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| Canonical SMILES |
CCC1=C2C(N=C1NC(=O)OCCN1CCCCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1
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| InChI |
InChI=1S/C30H34N8O2/c1-2-24-26-28(34-23-11-12-25-22(17-23)18-33-38(25)19-21-9-5-3-6-10-21)31-20-32-29(26)35-27(24)36-30(39)40-16-15-37-13-7-4-8-14-37/h3,5-6,9-12,17-18,20,29H,2,4,7-8,13-16,19H2,1H3,(H,31,32,34)(H,35,36,39)
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| InChIKey |
VDEFSHMEYOAABL-UHFFFAOYSA-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