General Information of the Compound
| Compound ID |
CP0569381
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| Compound Name |
N-[5-[4-[[6-[[(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]-6-oxohexyl]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 |
C53H62F3N9O7S
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| Molecular Weight |
1026.196
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCC(=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/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/t38-,43+,47-/m1/s1
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| InChIKey |
UPLJFUHLGRAYID-MXPJCAPISA-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