General Information of the Compound
| Compound ID |
CP0051687
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| Compound Name |
4-{[(4-bromo-phenyl)-(2-{[4-((9S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenyl]-methyl-amino}-acetyl)-amino]-methyl}-benzoic acid
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| Structure |
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| Formula |
C44H45BrN2O5
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| Molecular Weight |
761.757
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CC(=O)N(Cc1ccc(cc1)C(O)=O)c1ccc(Br)cc1
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| InChI |
InChI=1S/C44H45BrN2O5/c1-4-22-44(52)23-21-39-37-19-11-31-24-35(48)18-20-36(31)41(37)38(25-43(39,44)2)29-9-14-33(15-10-29)46(3)27-40(49)47(34-16-12-32(45)13-17-34)26-28-5-7-30(8-6-28)42(50)51/h5-10,12-17,24,37-39,52H,11,18-21,23,25-27H2,1-3H3,(H,50,51)/t37-,38+,39-,43-,44-/m0/s1
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| InChIKey |
HDSCFVIRPIBCNU-GZKQBEFDSA-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