General Information of the Compound
| Compound ID |
CP0568341
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| Compound Name |
N-[5-[4-[[3-[[(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]amino]-3-oxopropyl]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 |
C50H56F3N9O7S
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| Molecular Weight |
984.115
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)NCCC(=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/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/t35-,40+,44-/m1/s1
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| InChIKey |
YOILXXMNXUOXLA-HOPMZIQWSA-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