General Information of the Compound
| Compound ID |
CP0519786
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| Compound Name |
(1R,4aS,10aR)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-6-[[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
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| Structure |
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| Formula |
C52H60N4O7S
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| Molecular Weight |
885.14
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| Canonical SMILES |
COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CCc2cc(C(C)C)c(cc32)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)c1
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| InChI |
InChI=1S/C52H60N4O7S/c1-34(2)42-30-37-24-25-47-51(3,26-15-27-52(47,4)50(59)55-44(28-35-16-9-7-10-17-35)48(57)53-38-20-13-22-40(31-38)62-5)43(37)33-46(42)64(60,61)56-45(29-36-18-11-8-12-19-36)49(58)54-39-21-14-23-41(32-39)63-6/h7-14,16-23,30-34,44-45,47,56H,15,24-29H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45-,47+,51+,52+/m0/s1
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| InChIKey |
YMQILEPZVWXOOS-ULBMYSQZSA-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