General Information of the Compound
| Compound ID |
CP0568852
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| Compound Name |
N-[5-[4-[2-[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-oxopropoxy]ethylcarbamoyl]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 |
C52H60F3N9O8S
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| Molecular Weight |
1028.168
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1ccc(cc1)C(=O)NCCOCCC(=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/C52H60F3N9O8S/c1-31-45(73-30-59-31)34-8-6-32(7-9-34)27-58-49(70)42-25-37(65)29-64(42)50(71)46(51(2,3)4)61-43(66)16-22-72-23-17-56-47(68)35-12-10-33(11-13-35)36-14-15-41(63-20-18-62(5)19-21-63)40(24-36)60-48(69)38-28-57-44(67)26-39(38)52(53,54)55/h6-15,24,26,28,30,37,42,46,65H,16-23,25,27,29H2,1-5H3,(H,56,68)(H,57,67)(H,58,70)(H,60,69)(H,61,66)/t37-,42+,46-/m1/s1
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| InChIKey |
WZJUOFSNOKPRHG-BQGOKDIQSA-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