General Information of the Compound
| Compound ID |
CP0526946
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| Compound Name |
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
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| Structure |
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| Formula |
C36H40N6O2
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| Molecular Weight |
588.756
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| Canonical SMILES |
Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(N=C2C1CCOCC1)C1CCc2ccccc2CC1
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| InChI |
InChI=1S/C36H40N6O2/c1-25-6-15-32-33(24-25)41(30-13-9-29(10-14-30)37-19-16-34-38-20-21-39-34)36(43)42(40-35(32)28-17-22-44-23-18-28)31-11-7-26-4-2-3-5-27(26)8-12-31/h2-6,9-10,13-15,20-21,24,28,31,37H,7-8,11-12,16-19,22-23H2,1H3,(H,38,39)
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| InChIKey |
TUPMMOMMNNUFEJ-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