General Information of the Compound
| Compound ID |
CP0464595
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| Compound Name |
4-{[benzyl-(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 |
C45H48N2O5
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| Molecular Weight |
696.888
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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(Cc1ccccc1)Cc1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C45H48N2O5/c1-4-23-45(52)24-22-40-38-20-16-34-25-36(48)19-21-37(34)42(38)39(26-44(40,45)2)32-14-17-35(18-15-32)46(3)29-41(49)47(27-30-8-6-5-7-9-30)28-31-10-12-33(13-11-31)43(50)51/h5-15,17-18,25,38-40,52H,16,19-22,24,26-29H2,1-3H3,(H,50,51)/t38-,39+,40-,44-,45-/m0/s1
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| InChIKey |
NAWHWXPRQBZEKC-ZHDLQPECSA-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