General Information of the Compound
| Compound ID |
CP0570174
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| Compound Name |
N-[5-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
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| Structure |
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| Formula |
C47H51F3N8O6S
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| Molecular Weight |
913.036
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C
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| InChI |
InChI=1S/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/t33-,38+,41-/m1/s1
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| InChIKey |
QAANVDJLUGLPQA-OEFLFKSQSA-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