General Information of the Compound
| Compound ID |
CP0388991
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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-pyrrolidin-1-ylbut-2-en-1-one
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| Structure |
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| Formula |
C27H27N5O2
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| Molecular Weight |
453.546
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| Canonical SMILES |
O=C(\C=C\CN1CCCC1)N1CCCOc2cc3ncnc(Nc4cccc(c4)C#C)c3cc12
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| InChI |
InChI=1S/C27H27N5O2/c1-2-20-8-5-9-21(16-20)30-27-22-17-24-25(18-23(22)28-19-29-27)34-15-7-14-32(24)26(33)10-6-13-31-11-3-4-12-31/h1,5-6,8-10,16-19H,3-4,7,11-15H2,(H,28,29,30)/b10-6+
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| InChIKey |
IRNOTDPSGSUXEL-UXBLZVDNSA-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