General Information of the Compound
| Compound ID |
CP0573011
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| Compound Name |
N-[5-[4-[[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]amino]-4-oxobutyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
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| Formula |
C51H58F3N9O7S
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| Molecular Weight |
998.142
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)NCCCC(=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/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/t36-,41+,45-/m1/s1
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| InChIKey |
KFCLTULBYCCZBG-LTJJNQLXSA-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