General Information of the Compound
| Compound ID |
CP0408957
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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-phenoxyphenyl)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 |
C46H66FN8O12P
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| Molecular Weight |
973.05
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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)cccc1Oc1ccccc1)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/C46H66FN8O12P/c1-29(2)24-36(51-46(62)39-20-15-23-55(39)31(4)57)43(59)50-37(44(60)52-38(27-56)45(61)53-41(42(48)58)30(3)67-68(63,64)65)25-32-26-49-28-54(32)22-13-8-6-5-7-12-18-34-35(47)19-14-21-40(34)66-33-16-10-9-11-17-33/h9-11,14,16-17,19,21,26,28-30,36-39,41,56H,5-8,12-13,15,18,20,22-25,27H2,1-4H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H2,63,64,65)/t30-,36+,37+,38+,39+,41+/m1/s1
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| InChIKey |
XDRHCUWKZRZSEP-CQKJNDIKSA-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