General Information of the Compound
| Compound ID |
CP0434939
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| Compound Name |
17beta-Hydroxy-11beta-{4-[1-methyl-4-oxo-5-(4-carbamoyl-3-hydroxyphenyl)-1,5-diazapentyl]-phenyl}-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C38H43N3O5
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| Molecular Weight |
621.778
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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)CCC(=O)Nc1ccc(C(N)=O)c(O)c1
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| InChI |
InChI=1S/C38H43N3O5/c1-4-17-38(46)18-15-32-29-12-7-24-20-27(42)11-14-28(24)35(29)31(22-37(32,38)2)23-5-9-26(10-6-23)41(3)19-16-34(44)40-25-8-13-30(36(39)45)33(43)21-25/h5-6,8-10,13,20-21,29,31-32,43,46H,7,11-12,14-16,18-19,22H2,1-3H3,(H2,39,45)(H,40,44)/t29-,31+,32-,37-,38-/m0/s1
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| InChIKey |
WDPIPZWQYFBXSL-ZYJLFFIESA-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