General Information of the Compound
| Compound ID |
CP0534461
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| Compound Name |
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[2-[2-[2-[4-[2-[7-hydroxy-7-[(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]octoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfonyl]benzamide
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| Formula |
C58H79Cl2N5O10S
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| Molecular Weight |
1109.268
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| Canonical SMILES |
CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(c3)-c3ccccn3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C58H79Cl2N5O10S/c1-56-22-19-44(66)36-41(56)11-14-46-49-16-18-54(57(49,2)23-20-50(46)56)58(3,68)21-7-4-5-9-26-71-32-33-75-40-43-39-65(64-63-43)25-27-72-28-29-73-30-31-74-34-35-76(69,70)45-13-15-47(52(60)38-45)55(67)62-42-12-17-51(59)48(37-42)53-10-6-8-24-61-53/h6,8,10-13,15,17,24,37-39,44,46,49-50,54,66,68H,4-5,7,9,14,16,18-23,25-36,40H2,1-3H3,(H,62,67)/t44-,46-,49-,50-,54?,56-,57-,58?/m0/s1
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| InChIKey |
DZFZBMZVMBCIHF-GJSYTKBOSA-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