General Information of the Compound
| Compound ID |
CP0568479
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| Compound Name |
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[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]ethylsulfonyl]benzamide
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| Formula |
C56H75Cl2N5O9S
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| Molecular Weight |
1065.215
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| Canonical SMILES |
CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCS(=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/C56H75Cl2N5O9S/c1-54-22-19-42(64)34-39(54)11-14-44-47-16-18-52(55(47,2)23-20-48(44)54)56(3,66)21-7-4-5-9-26-69-30-31-72-38-41-37-63(62-61-41)25-27-70-28-29-71-32-33-73(67,68)43-13-15-45(50(58)36-43)53(65)60-40-12-17-49(57)46(35-40)51-10-6-8-24-59-51/h6,8,10-13,15,17,24,35-37,42,44,47-48,52,64,66H,4-5,7,9,14,16,18-23,25-34,38H2,1-3H3,(H,60,65)/t42-,44-,47-,48-,52?,54-,55-,56?/m0/s1
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| InChIKey |
YTKAUVJXMURLSB-GUAYPBSVSA-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