General Information of the Compound
| Compound ID |
CP0443671
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| Compound Name |
(E)-1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
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| Structure |
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| Formula |
C29H31N5O2
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| Molecular Weight |
481.6
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| Canonical SMILES |
CC1CCCCN1C\C=C\C(=O)N1CCCOc2cc3ncnc(Nc4cccc(c4)C#C)c3cc12
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| InChI |
InChI=1S/C29H31N5O2/c1-3-22-10-6-11-23(17-22)32-29-24-18-26-27(19-25(24)30-20-31-29)36-16-8-15-34(26)28(35)12-7-14-33-13-5-4-9-21(33)2/h1,6-7,10-12,17-21H,4-5,8-9,13-16H2,2H3,(H,30,31,32)/b12-7+
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| InChIKey |
ZXWUXTXJLQFCQO-KPKJPENVSA-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