General Information of the Compound
| Compound ID |
CP0540856
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[8-[2-fluoro-6-(3-hydroxyphenoxy)phenyl]octyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C46H66FN8O13P
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| Molecular Weight |
989.049
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(O)c1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C46H66FN8O13P/c1-28(2)22-36(51-46(63)39-18-13-21-55(39)30(4)57)43(60)50-37(44(61)52-38(26-56)45(62)53-41(42(48)59)29(3)68-69(64,65)66)23-31-25-49-27-54(31)20-10-8-6-5-7-9-16-34-35(47)17-12-19-40(34)67-33-15-11-14-32(58)24-33/h11-12,14-15,17,19,24-25,27-29,36-39,41,56,58H,5-10,13,16,18,20-23,26H2,1-4H3,(H2,48,59)(H,50,60)(H,51,63)(H,52,61)(H,53,62)(H2,64,65,66)/t29-,36+,37+,38+,39+,41+/m1/s1
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| InChIKey |
SHZJITZSGHNGAS-USJNNXEMSA-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
Protein ID: PT01252, Serine/threonine-protein kinase PLK1
Protein ID: PT01055, Serine/threonine-protein kinase PLK2
Protein ID: PT01079, Serine/threonine-protein kinase PLK3