General Information of the Compound
| Compound ID |
CP0575117
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| Compound Name |
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]benzamide
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| Formula |
C76H115Cl2N5O19S
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| Molecular Weight |
1505.745
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| Canonical SMILES |
CC(O)(CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCS(=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/C76H115Cl2N5O19S/c1-74-22-19-62(84)54-59(74)11-14-64-67-16-18-72(75(67,2)23-20-68(64)74)76(3,86)21-7-4-5-9-26-89-28-30-91-32-34-93-36-37-95-38-39-96-40-41-97-42-43-98-46-47-100-50-51-102-58-61-57-83(82-81-61)25-27-90-29-31-92-33-35-94-44-45-99-48-49-101-52-53-103(87,88)63-13-15-65(70(78)56-63)73(85)80-60-12-17-69(77)66(55-60)71-10-6-8-24-79-71/h6,8,10-13,15,17,24,55-57,62,64,67-68,72,84,86H,4-5,7,9,14,16,18-23,25-54,58H2,1-3H3,(H,80,85)/t62-,64-,67-,68-,72?,74-,75-,76?/m0/s1
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| InChIKey |
XPAFHQSRIXFTAK-STYBBXLRSA-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