General Information of the Compound
| Compound ID |
CP0941766
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| Compound Name |
US9314468, Table 7, Compound 104
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| Structure |
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| Formula |
C30H37N5O2
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| Molecular Weight |
499.659
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| Canonical SMILES |
CC(C)(C)OC(=O)[C@@H](N)CCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21
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| InChI |
InChI=1S/C30H37N5O2/c1-30(2,3)37-29(36)23(31)12-8-18-35(26-14-6-9-20-10-7-16-33-27(20)26)19-25-28-22(15-17-32-25)21-11-4-5-13-24(21)34-28/h4-5,7,10-11,13,15-17,23,26,34H,6,8-9,12,14,18-19,31H2,1-3H3/t23-,26-/m0/s1
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| InChIKey |
TYGQQENUPINNAT-OZXSUGGESA-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