General Information of the Compound
| Compound ID |
CP0556910
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| Compound Name |
US8906911, 58
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| Structure |
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| Formula |
C28H37ClN4O3
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| Molecular Weight |
513.082
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| Canonical SMILES |
CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1C[C@@H]2C[C@H]1CN2c1cccc(Cl)c1C#N
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| InChI |
InChI=1S/C28H37ClN4O3/c1-31(25-8-10-36-17-26(25)35-2)19-11-18-5-4-9-28(18,13-19)27(34)33-16-20-12-21(33)15-32(20)24-7-3-6-23(29)22(24)14-30/h3,6-7,18-21,25-26H,4-5,8-13,15-17H2,1-2H3/t18-,19-,20+,21+,25+,26-,28-/m1/s1
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| InChIKey |
BWJRFEZOKUIMLS-HTUSDHDISA-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