General Information of the Compound
| Compound ID |
CP0410272
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| Compound Name |
(1R,4aS,10aR)-N-[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-6-[[(2R)-1-(3-chloro-4-fluoroanilino)-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 |
C50H52Cl2F2N4O5S
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| Molecular Weight |
929.958
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| Canonical SMILES |
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
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| InChI |
InChI=1S/C50H52Cl2F2N4O5S/c1-30(2)36-26-33-16-21-45-49(3,22-11-23-50(45,4)48(61)57-42(24-31-12-7-5-8-13-31)46(59)55-34-17-19-40(53)38(51)27-34)37(33)29-44(36)64(62,63)58-43(25-32-14-9-6-10-15-32)47(60)56-35-18-20-41(54)39(52)28-35/h5-10,12-15,17-20,26-30,42-43,45,58H,11,16,21-25H2,1-4H3,(H,55,59)(H,56,60)(H,57,61)/t42-,43-,45-,49-,50-/m1/s1
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| InChIKey |
PYHNCUCMGXKDGK-BEFHDJFHSA-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
Protein ID: PT00849, Matrix metalloproteinase-9
Cell Viability or Cytotoxicity Assay