General Information of the Compound
| Compound ID |
CP0427228
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| Compound Name |
(1R,4aS,10aR)-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-6-[[(2S)-1-(4-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 |
COc1ccc(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)Nc2ccc(OC)cc2)cc1
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| InChI |
InChI=1S/C52H60N4O7S/c1-34(2)42-32-37-18-27-47-51(3,28-13-29-52(47,4)50(59)55-44(30-35-14-9-7-10-15-35)48(57)53-38-19-23-40(62-5)24-20-38)43(37)33-46(42)64(60,61)56-45(31-36-16-11-8-12-17-36)49(58)54-39-21-25-41(63-6)26-22-39/h7-12,14-17,19-26,32-34,44-45,47,56H,13,18,27-31H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)/t44-,45-,47+,51+,52+/m0/s1
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| InChIKey |
LROBQFYRIFCJDT-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