General Information of the Compound
| Compound ID |
CP0517138
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| Compound Name |
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-[2-[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]ethoxy]ethoxy]ethylsulfonyl]benzamide
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| Formula |
C62H87Cl2N5O12S
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| Molecular Weight |
1197.374
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| Canonical SMILES |
CC(O)(CCCCCCOCCOCc1cn(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/C62H87Cl2N5O12S/c1-60-22-19-48(70)40-45(60)11-14-50-53-16-18-58(61(53,2)23-20-54(50)60)62(3,72)21-7-4-5-9-26-75-36-37-81-44-47-43-69(68-67-47)25-27-76-28-29-77-30-31-78-32-33-79-34-35-80-38-39-82(73,74)49-13-15-51(56(64)42-49)59(71)66-46-12-17-55(63)52(41-46)57-10-6-8-24-65-57/h6,8,10-13,15,17,24,41-43,48,50,53-54,58,70,72H,4-5,7,9,14,16,18-23,25-40,44H2,1-3H3,(H,66,71)/t48-,50-,53-,54-,58?,60-,61-,62?/m0/s1
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| InChIKey |
QYTZZTIUVFAOPY-FFGRDAFISA-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