General Information of the Compound
| Compound ID |
CP0550582
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| Compound Name |
N-[4-[4-[4-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]phenyl]-1-methylpiperazin-2-yl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
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| Structure |
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| Formula |
C58H72F3N9O11S
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| Molecular Weight |
1160.327
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| Canonical SMILES |
CN1CCN(CC1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(cc1)-c1ccc(cc1)C(=O)NCCOCCOCCOCCOCCC(=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/C58H72F3N9O11S/c1-37-51(82-36-65-37)41-8-6-38(7-9-41)32-64-55(76)47-30-44(71)34-70(47)56(77)52(57(2,3)4)67-49(72)18-22-78-24-26-80-28-29-81-27-25-79-23-19-62-53(74)42-12-10-39(11-13-42)40-14-16-43(17-15-40)69-21-20-68(5)48(35-69)66-54(75)45-33-63-50(73)31-46(45)58(59,60)61/h6-17,31,33,36,44,47-48,52,71H,18-30,32,34-35H2,1-5H3,(H,62,74)(H,63,73)(H,64,76)(H,66,75)(H,67,72)/t44-,47+,48?,52-/m1/s1
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| InChIKey |
ACMVOJXLOLDHDX-XTVHMVLRSA-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